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1H-Benzotriazole

CAS：95-14-7
MW:119.12400
MF：C6H5N3

White to light tan crystals or white powder. No odor.

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Names and ldentifier
Properties
Use and Manufacturing
Safety and Handling
Msds
NMR Spectrum
Other Information
Computational chemical data
Related Questions
Realated Product Infomation

1. Names and Identifiers

1.1 Name: 1H-Benzotriazole

1.2 Synonyms: 1, 2, 3 BENZOTRIAZOLE; 1,2,3 BENZOTRIAZOLE (BTA); 1,2,3,-BENZOTRIAZOLE; 1,2,3-1H-Benzotriazole; 1,2,3-BENZO TRIAZOLE; 1,2,3-BENZOTRIALOLE ( BTA ); 1,2,3-BENZOTRIAZOL ZUR SYNTHESE; 1,2,3-Benzotriazole; 1,2,3-Benzotriazole BTA; 1,2,3-Benzotriazole(BTA); 1,2,3-Benzotriazole(electronicgrade); 1,2,3-BENZOTRIAZOLE,1H-BENZO[D][1,2,3]TRIAZOLE; 1,2,3-triaza-1H-indene; 1,2,3-triazaindene; 1.2.3-Benzotrialole; 1H-1,2,3-Benzotriazole; 1h-benzo; 1H-benzo[1,2,3]triazole; 1H-Benzo[d][1,2,3]triazole; 1H-BENZOTRIAZOLE (BTA); 1H-BENZOTRIAZOLE FOR SYNTHESIS; 4-26-00-00093; Benzotriazol; Benzotriazole; Benzotriazole (BTA); BENZOTRIAZOLE PHOTOGRADE; BLS 1326; BTA; Cobratec; cobratec99; EINECS 202-394-1; HETEROCYLIC NITROGEN; MFCD00005699; RusMin R; Seetec BT; T56 BMNNJ; T706; U-6233;

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1.3 CAS No.: 95-14-7

1.4 CID: 7220

1.5 EINECS: 202-394-1

1.6 Molecular Formula: C6H5N3

1.7 Inchi: InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)

1.8 InChkey: QRUDEWIWKLJBPS-UHFFFAOYSA-N

1.9 Canonical Smiles: C1=CC2=NNN=C2C=C1

1.10 Isomers Smiles: C1=CC2=NNN=C2C=C1

2. Properties

2.1 Vapour pressure: 4.1 (vs air)

2.2 Solubility: 19g/l

2.3 Λmax: 279(THF)nm

2.4 VaporDensity: 4.1 (vs air)

2.5 Appearance: 1,2,3-benzotriazole appears as white to light tan crystals or white powder. No odor. (NTP, 1992)

2.6 Storage: Ambient temperatures.

2.7 Carcinogenicity: Chronic (2-year) feeding studieswere conducted. Rats were given 0, 6700, or 12,000 ppmin feed for 78 weeks and held for an additional 26 weeks.Mice were given 0, 11,700, or 23,500 ppm in feed in104 weeks. The authors concluded that under the conditionsshown in this study, there were no convincingevidence that 1-H-benzotriazole was carcinogenic in ratsor mice.

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2.8 Chemical Properties: yellow to beige solid

2.9 Color/Form: NEEDLES FROM BENZENE
White to light tan, crystalline powder.

2.10 Decomposition: Hazardous decomposition products formed under fire conditions - Carbon oxides, nitrogen oxides (NOx).

2.11 Odor: No odor

2.12 PH: The solution in water is a weak acid

2.13 pKa: 1.6(at 20℃)

2.14 Water Solubility: H2O: 25 g/l in water (20 oC)

2.15 Spectral Properties: IR: 1561 (Coblentz Society Spectral Collection)
UV: 465 (Sadtler Research Laboratories Spectral Collection)
NMR: 6410 (Sadtler Research Laboratories Spectral Collection)
MASS: 470 (Atlas of Mass Spectral Data, John Wiley & Sons, New York)

2.16 Stability: Stable, but may be light sensitive. Incompatible with strong oxidizing agents, heavy metals.

2.17 StorageTemp: Keep away from heat, sparks, and flame. Store in a cool, dry place. Keep from contact with oxidizing materials.

3. Use and Manufacturing

3.1 Definition: ChEBI: The simplest member of the class of benzotriazoles that consists of a benzene nucleus fused to a 1H-1,2,3-triazole ring.

3.2 Description

yellow to beige solid

Benzotriazole (BTA) is a heterocyclic compound containing three nitrogen atoms, with the chemical formula C6H5N3. This aromatic compound is colorless and polar and can be used in various fields.

3.3 General Description: White to light tan crystals or white powder. No odor.

3.4 Potential Exposure: Because benzotriazoles are used in large quantities as a corrosion inhibitor, it is mainly through this type of use that benzotriazoles become an environmental contaminant. As a corrosion inhibitor and fire retardant, they are used in antifreeze in concentrations of 0.01-2.0% and in airplane deicing/antiicing fluids in unknown concentrations, up to 10% (Cancilla et al.,1997). Used antifreeze may leak or be poured down drains and thence enters the environment. Also, an estimated 80% of aircraft deicing/anti-icing fluids are deposited on the ground due to spray drift, jet blast, and wind shear during taxiing and takeoff, according to a recent study (Hartwell et al., 1995).

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3.5 Purification Methods: 1,2,3-Benzotriazole crystallises from toluene, CHCl3, Me2NCHO or a saturated aqueous solution, and is dried at room temperature or in a vacuum oven at 65o. Losses are less if the material is distilled in a vacuum. CAUTION: may EXPLODE during distillation; necessary precautions must be taken. [Damschroder & Peterson Org Synth Coll Vol III 106 1955, Beilstein 26 III/IV 93.]

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3.6 Usage: Benzotriazole (BT) is an anticorrosive agent well known for its use in aircraft deicing and antifreeze fluids but also used in dishwasher detergents. in vivo.

4. Safety and Handling

4.1 Octanol/Water Partition Coefficient: log Kow= 1.44

4.2 Fire Hazard: Flash point data are not available for 1H-Benzotriazole. 1H-Benzotriazole is probably combustible.

4.3 DisposalMethods: SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.

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4.4 Safety: Hazard Codes:?Xn,Xi,F
Risk Statements: 20/22-36-52/53-5-36/37/38-20/21/22-11
R11:Highly flammable.?
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.?
R20/22:Harmful by inhalation and if swallowed.?
R36/37/38:Irritating to eyes, respiratory system and skin.?
R36:Irritating to eyes.?
R52/53:Harmful to aquatic organisms, may cause long-term adverse effects in the aquatic environment.
Safety Statements: 26-36/37-61-45-36/37/39-28A?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S28:After contact with skin, wash immediately with plenty of soap-suds.
S36/37:Wear suitable protective clothing and gloves.?
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.?
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)?
S61:Avoid release to the environment. Refer to special instructions / safety data sheets.

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4.5 Specification: ?1H-Benzotriazole , its cas register number is 95-14-7. It also can be called 1,2,3-Benzotriazole ; Benzotriazole ; 1,2,-Aminozophenylene ; and Azimidobenzene . It is hazardous, so the first aid measures and others should be known. Such as: When on the skin: first, should flush skin with plenty of water immediately for at least 15 minutes while removing contaminated clothing. Secondly, get medical aid. Or in the eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Then get medical aid soon. While, it's inhaled: Remove from exposure and move to fresh air immediately. Give artificial respiration while not breathing. When breathing is difficult, give oxygen. And as soon as to get medical aid. Then you have the ingesting of the product: Wash mouth out with water, and get medical aid immediately. Notes to physician: Treat supportively and symptomatically.
In addition, 1H-Benzotriazole (CAS NO.95-14-7)?is light sensitive. Dusts may form an explosion hazard. It is not compatible with strong oxidizing agents, heavy metals, and you must not take it with incompatible materials, light, ignition sources, heat. And also prevent it to broken down into hazardous decomposition products:?Nitrogen oxides, carbon monoxide, carbon dioxide.

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4.6 Toxicity: LD50 orally in Rabbit: 560 mg/kg LD50 dermal Rabbit > 2000 mg/kg

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Eye irritation, Category 2

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H302 Harmful if swallowed H319 Causes serious eye irritation H411 Toxic to aquatic life with long lasting effects
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P280 Wear protective gloves/protective clothing/eye protection/face protection. P273 Avoid release to the environment.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. P391 Collect spillage.
Storage	none
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum

13C NMR : in CDCl3

1H NMR : 90 MHz in CDCl3

1H NMR : parameter in acetone

IR : KBr disc

IR : nujol mull

Mass

7. Synthesis Route

95-14-7Total: 125 Synthesis Route

95-54-5 177 Suppliers

95-14-7 615 Suppliers

51-17-2 240 Suppliers

95-14-7 615 Suppliers

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8. Precursor and Product

precursor:

4413-30-3

51-17-2

1028-19-9

6299-94-1

254-87-5

95-54-5

product:

2592-95-2

239-09-8

244-69-9

243-38-9

1614-12-6

244-76-8

4546-95-6

6299-39-4

654-15-9

101-61-1

9. Computed Properties

Molecular Weight：119.12400g/mol
Molecular Formula：C₆H₅N₃
Compound Is Canonicalized：True
Exact Mass：1
XLogP3-AA：119.048347172
Monoisotopic Mass：119.048347172
Complexity：92.5
Rotatable Bond Count：0
Hydrogen Bond Donor Count：1
Hydrogen Bond Acceptor Count：2
Topological Polar Surface Area：41.6
Heavy Atom Count：：9
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1
CACTVS Substructure Key Fingerprint：AAADcYBjAAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHAAYAAAACAiBFgAwwLACAACiASRiQACCBAQgEgAYuCAwdJgIYKKAkZGAIABggAAIyAcQAAAAAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

10.Other Information

Usage: 1H-Benzotriazole is an anticorrosive agent, which is useful in aircraft deicing and antifreeze fluids. It is also employed in dishwasher detergents. Further, it is used as a restrainer in photographic emulsions and also useful as a reagent for the determination of silver in analytical chemistry. It also serves as a corrosion inhibitor in the atmosphere and underwater. Further, it is utilized in the synthesis of amines from glyoxal.

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Storage features: Well closed.

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12. Related Questions

: What is Benzotriazole and its Applications?Benzotriazole, a bicyclic nitrogen heterocycle, is formed by the fusion of the benzene ring with the 4,5-positions or the "d" site of 1H-1,2,3-triazole. It is also known as 1H-benzo[d]-1,2,3-triazole ..; What is the synthesis method of 1H-Benzotriazole?Background technology 1H-Benzotriazole is also known as 1,2,3-1H-Benzotriazole. Alias: benzotriazole, indazide. It appears as white or slightly yellow needle-like crystals. It gradually oxidizes and t..; What is 1H-Benzotriazole and what are its properties, uses, and synthesis methods?1H-Benzotriazole is a bicyclic heterocyclic compound formed by the fusion of a benzene ring and a 1,2,3-triazole ring. Properties 1H-Benzotriazole is a white to pale pink needle-like crystalline powde..; Toxicity of BenzotriazoleBenzotriazoles contain a five-membered ring with three nitrogen atoms directly bonded to one another as substituents on a benzene ring. The compounds called methyl (or tolyl) derivatives have a methyl..

13. Realated Product Infomation