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Benzenesulfonic acid,4-methyl-, ethyl ester structure

Benzenesulfonic acid,4-methyl-, ethyl ester

CAS：80-40-0
MW:200.25478
MF：C9H12O3S

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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: Benzenesulfonic acid,4-methyl-, ethyl ester

1.2 Synonyms: 4-methyl-benzenesulfonicaciethylester; Benzenesulfonic acid, 4-methyl-, ethyl ester; Benzenesulfonicacid,4-methyl-,ethylester; EINECS 201-276-7; Ethyl 4-methylbenzenesulfonate; Ethyl ester of p-Toluenesulfonic acid; Ethyl para-toluenesulfonate; ethyl p-toluenesulfonate; Ethyl p-TS; Ethyl toluene-4-sulfonate; Ethylester kyseliny p-toluensulfonove; MFCD00009100;

1.3 CAS No.: 80-40-0

1.4 CID: 6638

1.5 EINECS: 201-276-7

1.6 Molecular Formula: C9H12O3S

1.7 Inchi: InChI=1S/C9H12O3S/c1-3-12-13(10,11)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3

1.8 InChkey: VRZVPALEJCLXPR-UHFFFAOYSA-N

1.9 Canonical Smiles: CCOS(=O)(=O)C1=CC=C(C=C1)C

1.10 Isomers Smiles: CCOS(=O)(=O)C1=CC=C(C=C1)C

2. Properties

2.1 Solubility: 1.24g/l

2.2 Appearance: Clear colorless to pale brown Liquid After Melting

2.3 Storage: Moisture Sensitive. Store under Nitrogen. Ambient temperatures.

2.4 Color/Form: MONOCLINIC CRYSTALS|MONOCLINIC PRISMS FROM ACETIC ACID, ETHYL ACETATE

2.5 Water Solubility: H2O: Insoluble

2.6 Spectral Properties: MAX ABSORPTION (HEPTANE): 257 NM (LOG E= 2.5); 261 NM (LOG E= 2.6); 267 NM (LOG E= 2.6)
IR: 8544 (Sadtler Research Laboratories IR Grating Collection)
UV: 2302 (Sadtler Research Laboratories Spectral Collection)
NMR: 3227 (Sadtler Research Laboratories Spectral Collection)

2.7 Stability: UNSTABLE SOLID

3. Use and Manufacturing

3.1 Description: Benzenesulfonic acid, 4-methyl-, ethyl ester (CAS 80-40-0) is a chemical compound that appears as a clear, colorless liquid. It has a basic structure consisting of a benzene ring with a methyl group and an ethyl ester attached to the sulfonic acid group. This compound is soluble in organic solvents such as ethanol and ether, but has limited solubility in water. In terms of physical properties, benzenesulfonic acid, 4-methyl-, ethyl ester has a boiling point of approximately 240°C and a melting point of -40°C. It has a molecular weight of 214.27 g/mol. Chemically, this compound is known for its reactivity as an ester. It can undergo ester hydrolysis reactions, where the ester bond is cleaved by water or hydroxide ions, resulting in the formation of the corresponding alcohol and sulfonic acid. Applicable Fields There is limited information available regarding the specific applicable fields and purposes of benzenesulfonic acid, 4-methyl-, ethyl ester. Further research is needed to determine its potential uses and mechanisms of action in various industries. Storage Conditions Store in a cool, dry place.

3.2 Methods of Manufacturing: By esterification of p-toluenesulfonyl chloride and ethanol.?Add p-toluenesulfonyl chloride to absolute ethanol and dissolve slightly.?The sodium hydroxide solution was slowly added dropwise at 10-12°C, the temperature did not exceed 15°C, the pH value was measured every half hour, and the reaction was maintained at 9.3-9.7 for 4 hours.?Add ice water, cool to 0 ℃, precipitation crystals.?Filter and dry to obtain ethyl p-toluenesulfonate.

4. Safety and Handling

4.1 Octanol/Water Partition Coefficient: Log kow = 1.81

4.2 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.

4.3 Safety: Hazard Codes:Xi,Xn
Risk Statements:36/37/38-40-22
36/37/38:Irritating to eyes, respiratory system and skin
40:Limited evidence of a carcinogenic effect
22:Harmful if swallowed
Safety Statements:26-45-36/37/39
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible)
36/37/39:Wear suitable protective clothing, gloves and eye/face protection
RIDADR:UN2811
WGK Germany:3
HazardClass:6.1
PackingGroup:III
HS Code:29041000
Hazardous Substances Data:80-40-0(Hazardous Substances Data)

4.4 Sensitive: Moisture Sensitive

4.5 Specification: Clear colorless to brownish liquid after melting
Safety Statements:26-45-36/37/39
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible)
36/37/39:Wear suitable protective clothing, gloves and eye/face protection

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
Response	P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. 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. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.
Storage	P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. NMR Spectrum

13C NMR : in CDCl3

1H NMR : 400 MHz in CDCl3

IR : CCl4 solution

IR : KBr disc

IR : liquid film

IR : nujol mull

Mass

7. Synthesis Route

80-40-0Total: 69 Synthesis Route

98-59-9

98-59-9 190 Suppliers

80-40-0

80-40-0 103 Suppliers

824-79-3

824-79-3 166 Suppliers

80-40-0

80-40-0 103 Suppliers

8. Precursor and Product

precursor:

1950-69-2

1950-69-2

64-17-5

64-17-5

104-15-4

104-15-4

824-79-3

824-79-3

25566-59-0

25566-59-0

98-59-9

98-59-9

1858-86-2

1858-86-2

product:

100-29-8

100-29-8

104-15-4

104-15-4

74-96-4

74-96-4

75-03-6

75-03-6

75-08-1

75-08-1

538-68-1

538-68-1

353-36-6

353-36-6

2314-49-0

2314-49-0

110-81-6

110-81-6

622-63-9

622-63-9

9. Computed Properties

Molecular Weight：200.25478g/mol
Molecular Formula：C₉H₁₂O₃S
Compound Is Canonicalized：True
XLogP3-AA：200.05071541
Monoisotopic Mass：200.05071541
Complexity：232
Rotatable Bond Count：3
Hydrogen Bond Donor Count：0
Hydrogen Bond Acceptor Count：3
Topological Polar Surface Area：51.8
Heavy Atom Count：：13
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：AAADccBwMABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgQAAAAADACg2AIyAYAAAAKAAiBCAHBCAEAgAAAIiBgAAIgIICKAERCAIAAggAAIiAcAgAAOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

10.Other Information

Usage: Ethyl p-toluenesulfonate was used to develop an extraction method for methyl and ethyl esters of various sulfonic acids in active pharmaceutical ingredients using solid-phase micro extraction coupled to GC/MS in the selected ion monitoring mode. It was used in a study to develop a fast and accurate method for determination of residues of some common alkylating agents employed in drug synthesis by in situ derivatization-headspace-gas chromatography-mass spectrometry.

Storage Conditions: By esterification of p-toluenesulfonyl chloride and ethanol.?Add p-toluenesulfonyl chloride to absolute ethanol and dissolve slightly.?The sodium hydroxide solution was slowly added dropwise at 10-12°C, the temperature did not exceed 15°C, the pH value was measured every half hour, and the reaction was maintained at 9.3-9.7 for 4 hours.?Add ice water, cool to 0 ℃, precipitation crystals.?Filter and dry to obtain ethyl p-toluenesulfonate.

Experimental Properties: Combustible

Disposal Methods: 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.

Manufacturing Info: Benzenesulfonic acid, 4-methyl-, ethyl ester: ACTIVE

11. Toltal 95 Suppliers View more

Factory Supply Ethyl P-Toluenesulfonate

Amitychem Corporation

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Tel: Update Time:2023/06/28

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Ethyl p-toluenesulfonate

Wuhan Circle Star Chem-medical Technology Co.,Ltd

^1YR

Tel: Update Time:2024/11/15

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Ethyl p-toluenesulfonate

Dayang Chem (Hangzhou) Co., Ltd.

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Tel: Update Time:2024/06/17

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Benzenesulfonic acid,4-methyl-, ethyl ester

Hangzhou ZeErRui Chemical Co., Ltd.

^1YR

Tel: Update Time:2024/03/12

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Ethyl p-toluenesulfonate

Wuhan Fortuna Chemical Co., Ltd.

^1YR

Tel: Update Time:2024/08/08

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12. Related Questions

: What is the chemical property of Ethyl p-toluenesulfonate? Ethyl p-toluenesulfonate, also known as Benzenesulfonic acid,4-methyl-, ethyl ester, is a crystalline solid at room temperature and pressure, but can turn into a liquid state at higher temperatures. ..; What are the applications and precautions of Benzenesulfonic acid,4-methyl-, ethyl ester?Introduction Benzenesulfonic acid,4-methyl-, ethyl ester, also known as 4-methylbenzenesulfonic acid ethyl ester or 4-toluenesulfonic acid ethyl ester, is a pure compound that appears as colorless mon..

13. Realated Product Infomation

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