Basic information
- CAS
111-25-1- Standard SMILES
CCCCCCBr- InChIKey
MNDIARAMWBIKFW-UHFFFAOYSA-N- Molecular formula
- C6H13Br
- Average molar mass
- 165.07 g/mol
- Monoisotopic mass
- 164.02006252
Overview
1-Bromohexane is an organobromide compound. It is used to manufacture pharmaceuticals and organic chemicals. Bromine is a halogen element with the symbol Br and atomic number 35. Diatomic bromine does not occur naturally, but bromine salts can be found in crustal rock. (L625, L684)
Names & identifiers
- Preferred name
- 1-Bromohexane
- IUPAC
- 1-bromohexane
- English name
- 1-Bromohexane
- Molecular formula
- C6H13Br
- Molecular weight
- 165.07
Names & synonyms
Show more names
Database identifiers
- CAS
111-25-1- PubChem CID
- 8101
- DTXSID
DTXSID4021929- ChEMBL
CHEMBL3187491- UNII
- WVA0FAX7GA
- EC Number
- 203-850-2
- Nikkaji
- J1.986K
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 4
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 27.4
Experimental & physicochemical properties
Physical Description
Liquid
Colorless liquid with a pleasant odor; [Alfa Aesar MSDS]
Physicochemical properties
- Melting point
- 85 °C · −85 °C(lit.)
- Boiling point
- 154 · 154-158 °C(lit.)
- Density
- 1.176 g/mL · 1.176 g/mL at 25 °C(lit.)
- vapor density
- 5.7 · 5.7 (vs air)
- vapor pressure
- 10 mm · <10 mm Hg ( 20 °C)
- refractive index
- 20 · n20/D 1.448(lit.)
- Flash point
- 135 °F · 135 °F
- storage temp.
- 30 °C · Store below +30°C.
- solubility
- 1 g/l · <1g/l
- form
- Liquid
- color
- Clear
- Water Solubility
- Immiscible with water.
- Thermal Conductivity
- 0.108 W/ · 0.108 W/(m·K) at 25 ℃
- Specific Heat Capacity
- 1.24 J/ · Cp(liquid): 1.24 J/(g·K), at 25℃
- BRN
- 1731290 · 1731290
- Henry's Law Constant
- 3 · 3.0×10-4 mol/(m3Pa) at 25℃, Duchowicz et al. (2020)
- Dielectric constant
- 5.8 · 5.8(24℃)
- Stability
- Stable. Incompatible with strong oxidizing agents, strong bases. Combustible.
- InChI
- 1S/C6H13Br/c1-2-3-4-5-6-7/h2-6H2,1H3
- InChIKey
- MNDIARAMWBIKFW-UHFFFAOYSA-N
- SMILES
- CCCCCCBr
- CAS DataBase Reference
- 111 · 111-25-1(CAS DataBase Reference)
- FDA UNII
- 0 FAX7GA · WVA0FAX7GA
- NIST Chemistry Reference
- 1 · Hexane, 1-bromo-(111-25-1)
- EPA Substance Registry System
- 1 · Hexane, 1-bromo- (111-25-1)
- UNSPSC Code
- 12352101 · 12352101
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 2 · GHS02,GHS07,GHS09
- Signal word
- Warning
- Hazard statements
- 303 · H303-H315-H319-H411-H226
- Precautionary statements
- 501 · P501-P273-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P312-P391-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P403+P235
- target organs
- Respiratory system
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38-10
- Safety Statements
- 26 · 26-36-16
- RIDADR
- 1993 · UN 1993 3/PG 3
- WGK Germany
- 2 · 2
- RTECS
- 925000 · MO0925000
- TSCA
- TSCA listed
- HazardClass
- 3 · 3
- PackingGroup
- III
- HS Code
- 29033036 · 29033036
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 2 Flam · Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
- Toxicity
- 50 orally · LD50 orally in Rabbit: > 2000 mg/kg
- REACH Registrations
- Active
- Limited Quantities
- 5 L · 5.0 L (1.3 gallons) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Safety & regulation
GHS classification
GHS Classification
Warning
H226 (99.5%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P273, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P391, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 202 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Hexane, 1-bromo-
Hexane, 1-bromo- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Hexane, 1-bromo- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 09-09-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/10829
1-Bromohexane: Does not have an individual approval but may be used under an appropriate group standard
Safety & protection
Protective Action Criteria (PAC)
120 [mg/m3]
1300 [mg/m3]
7600 [mg/m3]
Toxicology
Treatment
EYES: irrigate opened eyes for several minutes under running water. INGESTION: do not induce vomiting. Rinse mouth with water (never give anything by mouth to an unconscious person). Seek immediate medical advice. SKIN: should be treated immediately by rinsing the affected parts in cold running water for at least 15 minutes, followed by thorough washing with soap and water. If necessary, the person should shower and change contaminated clothing and shoes, and then must seek medical attention. INHALATION: supply fresh air. If required provide artificial respiration.
Health Effects
Bromine vapour causes irritation and direct damage to the mucous membranes. Elemental bromine also burns the skin. The bromide ion is a central nervous system depressant and chronic exposure produces neuronal effects. This is called bromism and can result in central reactions reaching from somnolence to coma, cachexia, exicosis, loss of reflexes or pathologic reflexes, clonic seizures, tremor, ataxia, loss of neural sensitivity, paresis, papillar edema of the eyes, abnormal speech, cerebral edema, delirium, aggressiveness, and psychoses. (L625, L626, L627)
Toxicity Summary
Bromine is a powerful oxidizing agent and is able to release oxygen free radicals from the water in mucous membranes. These free radicals are also potent oxidizers and produce tissue damage. In additon, the formation of hydrobromic and bromic acids will result in secondary irritation. The bromide ion is also known to affect the central nervous system, causing bromism. This is believed to be a result of bromide ions substituting for chloride ions in the in actions of neurotransmitters and transport systems, thus affecting numerous synaptic processes. (L626, L627, A543)
Signs and Symptoms
Bromine vapour causes irritation and direct damage to the mucous membranes. Symptoms include lacrimation, rhinorrhoea, eye irritation with mucous secretions from the oropharyngeal and upper airways, coughing, dyspnoea, choking, wheezing, epistaxis, and headache. The bromide ion is a central nervous system depressant producing ataxia, slurred speech, tremor, nausea, vomiting, lethargy, dizziness, visual disturbances, unsteadiness, headaches, impaired memory and concentration, disorientation and hallucinations. This is called bromism. (L626, L627)
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- MO0925000
- ridadr
- UN 1993 3/PG 3
- hs_code
- 29033036
- Toxicity
- LD50 orally in Rabbit: > 2000 mg/kg
- risk_code
- 36/37/38-10
- Signal word
- Warning
- Symbol(GHS)
- GHS02,GHS07,GHS09
- hazard_code
- Xi
- safety_code
- 26-36-16
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H303-H315-H319-H411-H226
- Limited Quantities
- 5.0 L (1.3 gallons) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- REACH Registrations
- Active
- Hazard Classifications
- Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
- Precautionary statements
- P501-P273-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P312-P391-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P403+P235
Chemistry & industry
Pharmacology
Metabolism/Metabolites
Bromine is mainly absorbed via inhalation, but may also enter the body through dermal contact. Bromine salts can be ingested. Due to its reactivity, bromine quickly forms bromide and may be deposited in the tissues, displacing other halogens. (L626)
Uses & manufacturing
Applications
Uses1-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.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
Related reactions
Compound notes
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