Encyclopedia / Hydrocarbon & Derivatives / Pharmaceutical Intermediates / Organic Intermediate

1-Bromohexane

CAS：111-25-1
MW:165.07142
MF：C6H13Br

Intermediate, for introduction of hexyl group.

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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: 1-Bromohexane

1.2 Synonyms: 1-BROMHEXAN; 1-BROMO HEPTANE; 1-BROMO HEXANE; 1-Bromohexan; 1-bromo-hexan; 1-BROMO-HEXANE; 1-BROMOHEXANE FOR SYNTHESIS; 1-BROMOHEXANE/N-HEXYL BROMIDE; 1-bromo-n-hexane; 1-Hexyl bromide; 1-hexylbromide; Bromohexane; EINECS 203-850-2; Hexane, 1-bromo-; hexane,1-bromo; HEXANE,1-BROMO-; HEXYL BROMIDE; HEXYL BROMIDE, N-; Hexylbromid; HEXYLBROMIDE; MFCD00000271; N-BROMOHEXANE; N-HEXYL BROMIDE; N-Hexyl romide; N-HEXYLBROMIDE;

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1.3 CAS No.: 111-25-1

1.4 CID: 8101

1.5 EINECS: 203-850-2

1.6 Molecular Formula: C6H13Br

1.7 Inchi: InChI=1S/C6H13Br/c1-2-3-4-5-6-7/h2-6H2,1H3

1.8 InChkey: MNDIARAMWBIKFW-UHFFFAOYSA-N

1.9 Canonical Smiles: CCCCCCBr

1.10 Isomers Smiles: CCCCCCBr

2. Properties

2.1 Vapour pressure: 5.7 (vs air)

2.2 Solubility: <1g/l

2.3 VaporDensity: 5.7 (vs air)

2.4 Appearance: Clear or buff liquid

2.5 Atmospheric OH Rate Constant: 5.85e-12 cm3/molecule*sec

2.6 Storage: Ambient temperatures.

2.7 Chemical Properties: colourless liquid

2.8 Color/Form: Clear

2.9 Water Solubility: H2O: <1g/l

2.10 Stability: Stable. Incompatible with strong oxidizing agents, strong bases. Combustible.

2.11 StorageTemp: Store below +30°C.

3. Use and Manufacturing

3.1 Description: 1-Bromohexane (CAS 111-25-1) is a colorless liquid with a molecular formula of C6H13Br. It has a basic structure consisting of a hexane chain with a bromine atom attached to one of the carbon atoms. This chemical is insoluble in water but soluble in organic solvents such as ethanol and ether. It has a boiling point of 156-157°C and a density of 1.16 g/mL.

Applicable Fields
1-Bromohexane is commonly used in organic synthesis and as a starting material for various chemical reactions. Its main purpose is as an alkylating agent, meaning it can introduce alkyl groups into other compounds. This chemical is often used in the production of pharmaceuticals, agrochemicals, and other fine chemicals.

Mechanism of Action
As an alkylating agent, 1-Bromohexane reacts with nucleophiles, such as amines or thiols, to form covalent bonds. This reaction allows for the introduction of alkyl groups into the target molecule, which can lead to the synthesis of new compounds with desired properties.

Storage Conditions
Store in a cool, dry place.

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3.2 Purification Methods: Shake the bromide with H2SO4, wash with water, dry (K2CO3) and fractionally distil. [Beilstein 1 IV 352.] 1-Bromohexane Preparation Products And Raw materials Preparation Products

3.3 Usage: Intermediate, for introduction of hexyl group.

4. Safety and Handling

4.1 Safety: Hazard Codes:?Xi
Risk Statements: 36/37/38-10?
R36/37/38: Irritating to eyes, respiratory system and skin.?
R10: Flammable.
Safety Statements: 26-36-16
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S36: Wear suitable protective clothing.?
S16: Keep away from sources of ignition.?
RIDADR UN : 1993 3/PG 3
WGK Germany: 2
RTECS MO0: 925000
HazardClass: 3
PackingGroup: III
HS Code: 29033036

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4.2 Toxicity: LD50 orally in Rabbit: > 2000 mg/kg

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable liquids, Category 3

Skin irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

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)	H226 Flammable liquid and vapour H315 Causes skin irritation H335 May cause respiratory irritation H411 Toxic to aquatic life with long lasting effects
Precautionary statement(s)
Prevention	P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking. P233 Keep container tightly closed. P240 Ground and bond container and receiving equipment. P241 Use explosion-proof [electrical/ventilating/lighting/...] equipment. P242 Use non-sparking tools. P243 Take action to prevent static discharges. P280 Wear protective gloves/protective clothing/eye protection/face protection. P264 Wash ... thoroughly after handling. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area. P273 Avoid release to the environment.
Response	P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower]. P370+P378 In case of fire: Use ... to extinguish. 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. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/\u2026if you feel unwell. P391 Collect spillage.
Storage	P403+P235 Store in a well-ventilated place. Keep cool. 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

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6. NMR Spectrum

13C NMR : in CDCl3

1H NMR : 400 MHz in CDCl3

IR : CCl4 solution

IR : liquid film

Mass

Mass spectrum (electron ionization)

7. Synthesis Route

111-25-1Total: 25 Synthesis Route

544-10-5 43 Suppliers

111-25-1 121 Suppliers

111-27-3 228 Suppliers

111-25-1 121 Suppliers

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8. Precursor and Product

precursor:

544-10-5

592-41-6

110-54-3

3377-87-5

2695-47-8

112-25-4

111-27-3

product:

646-14-0

112-40-3

66-25-1

110-54-3

462-18-0

111-83-1

693-62-9

400-60-2

111-31-9

111-27-3

9. Computed Properties

Molecular Weight：165.07142g/mol
Molecular Formula：C₆H₁₃Br
Compound Is Canonicalized：True
XLogP3-AA：164.02006
Monoisotopic Mass：164.02006
Complexity：27.4
Rotatable Bond Count：4
Hydrogen Bond Donor Count：0
Hydrogen Bond Acceptor Count：0
Topological Polar Surface Area：0
Heavy Atom Count：：7
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：AAADccBgAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGABAAAABSACAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAIAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

10.Other Information

Usage: 1-Bromohexane is utilized in the preparation of pharmaceuticals and organic chemicals. It is involved in Grignard reactions as an alkylating agent and in the synthesis of bromo-cyclic compounds.

BRN: 1731290

Chemical nature: 1-Bromohexane is organobromine compound with formula Br(CH2)5CH3. It is a colorless liquid.

Synthesis and reactions: Most 1-bromoalkanes are prepared by free-radical addition of hydrogen bromide to the 1-alkene. These conditions lead to anti-Markovnikov addition, giving the 1-bromo derivative.
1-Bromohexane undergoes reactions expected of simple alkyl bromides. It can form Grignard reagents. It reacts with potassium fluoride to give the corresponding fluorocarbons.

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Chemical Properties: colourless liquid

Uses: Intermediate, for introduction of hexyl group.

Synthesis Reference(s): Chemistry Letters, 7, p. 833, 1978
Synthetic Communications, 6, p. 21, 1976 DOI: 10.1080/00397917608062128
Tetrahedron, 40, p. 641, 1984 DOI: 10.1016/S0040-4020(01)91092-0

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Purification Methods: Shake the bromide with H2SO4, wash with water, dry (K2CO3) and fractionally distil. [Beilstein 1 IV 352.]

Mesh Entry Terms: 1-bromohexane

Manufacturing Info: Pharmaceutical and medicine manufacturing|Hexane, 1-bromo-: ACTIVE

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12. Related Questions

: In an SN1 reaction, 1-bromohexane reacts with NaOH, but would the Na or H be the nucleophile that substitutes the Bromine? The answer says that the Bromine would be replaced with OH and NaBr would be formed, along with CH3(CH2)4CH2OH, but why? Does it have to do with stability? And if so, how does the OH replacing Br mak..

13. Realated Product Infomation