Basic information
- CAS
78-77-3- Standard SMILES
CC(C)CBr- InChIKey
HLVFKOKELQSXIQ-UHFFFAOYSA-N- Molecular formula
- C4H9Br
- Average molar mass
- 137.02 g/mol
- Monoisotopic mass
- 135.98876239
Names & identifiers
- Preferred name
- 1-Bromo-2-methylpropane
- IUPAC
- 1-bromo-2-methylpropane
- English name
- 1-Bromo-2-methylpropane
- Molecular formula
- C4H9Br
- Molecular weight
- 137.02
Names & synonyms
1-Bromo-2-methylpropane78-77-3ISOBUTYL BROMIDEiso-Butyl bromidePropane, 1-bromo-2-methyl-i-Butyl bromideCCRIS 349DTXSID1052539NSC 8416EINECS 201-141-2UNII-5OEC0BW9875OEC0BW987
Show more names
bromoisobutaneIsobutylbromid1-Bromoisobutane1-Bromo-iso-butameIsobutylbromide,97%2-MethylpropylbromideISO BUTYL BROMIDE pure
iso-C4H9BrAI3-18130NSC-8416ISOBUTYL BROMIDE [MI]DTXCID2031112EC 201-141-2UN 23422Methylpropyl bromide
Database identifiers
- CAS
78-77-3- PubChem CID
- 6555
- DTXSID
DTXSID1052539- ChEMBL
CHEMBL346532- UNII
- 5OEC0BW987
- EC Number
- 201-141-2
- Nikkaji
- J1.482F
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 1
- Heavy atoms
- 5
- Formal charge
- 0
- Complexity
- 17.6
Experimental & physicochemical properties
Chemical ClassesFlammable agents - 3rd degree
SolventsSolvents -> Brominated Solvents
SpringerMaterials PropertiesBoiling point
LogP2.53
Vapor Pressure72.0 [mmHg]
Physical DescriptionColorless liquid; [Merck Index] Light yellow liquid; [Sigma-Aldrich MSDS]
Physicochemical properties
- Melting point
- -119 °C · -119 °C
- Boiling point
- 90 · 90-92 °C(lit.)
- Density
- 1.26 g/mL · 1.26 g/mL at 20 °C(lit.)
- vapor pressure
- 41 hPa · 41 hPa (20 °C)
- refractive index
- 20 · n20/D 1.435(lit.)
- Flash point
- 65 °F · 65 °F
- storage temp.
- 30 °C · Store below +30°C.
- solubility
- 0.51 g/l · 0.51g/l slightly soluble
- form
- Liquid
- color
- Clear colorless
- Water Solubility
- 0.51 g/L · 0.51 g/L (18 ºC)
- Merck
- 14 · 14,5135
- BRN
- 1730915 · 1730915
- Henry's Law Constant
- 4.2 · 4.2×10-4 mol/(m3Pa) at 25℃, Hine and Mookerjee (1975)
- Dielectric constant
- 4 · 4.0(-7℃)
- Stability
- Volatile
- InChI
- 1S/C4H9Br/c1-4(2)3-5/h4H,3H2,1-2H3
- InChIKey
- HLVFKOKELQSXIQ-UHFFFAOYSA-N
- SMILES
- CC(C)CBr
- CAS DataBase Reference
- 78 · 78-77-3(CAS DataBase Reference)
- FDA UNII
- 5 OEC0BW987 · 5OEC0BW987
- NIST Chemistry Reference
- 1 · Propane, 1-bromo-2-methyl-(78-77-3)
- EPA Substance Registry System
- 1 · Propane, 1-bromo-2-methyl- (78-77-3)
- UNSPSC Code
- 12352101 · 12352101
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 2 · GHS02
- Signal word
- Danger
- Hazard statements
- 225 · H225
- Precautionary statements
- 501 · P501-P240-P210-P233-P243-P241-P242-P280-P370+P378-P303+P361+P353-P403+P235
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- F,Xi
- Risk Statements
- 11 · 11-37-36/37/38
- Safety Statements
- 16 · 16-23-37/39-26
- RIDADR
- 2342 · UN 2342 (BROMOMETHYLPROPANES)
- WGK Germany
- 3 · 3
- RTECS
- 4140000 · TX4140000
- F
- 8 · 8
- TSCA
- TSCA listed
- HazardClass
- 3 · 3
- PackingGroup
- II
- HS Code
- 29033036 · 29033036
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 2 · Flam. Liq. 2
- Toxicity
- 50 orally · LD50 orally in Rabbit: > 2000 mg/kg
- REACH Registrations
- Active
- Limited Quantities
- 1 L · 1.0 L (0.3 gallon) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Safety & regulation
GHS classification
GHS Classification
Danger
H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 99 reports by companies from 15 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Danger
H225: Highly Flammable liquid and vapor [Danger Flammable liquids]
Hazard information
Regulatory Information
Chemical: Propane, 1-bromo-2-methyl-
Status: Active Update: 01-07-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/10737
1-Bromo-2-methylpropane: Does not have an individual approval but may be used under an appropriate group standard
The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)
Hazards SummaryA skin and strong eye irritant; [Sigma-Aldrich MSDS] See 2-Bromobutane and 1-Bromopropane.
Hazard Classes and Categories
Flam. Liq. 2 (100%)
Flammable liquids - Category 2
Flammable agents - 3rd degree
Toxicology
Adverse EffectsNeurotoxin - Acute solvent syndrome
Toxicity DataLC50 (mouse) = 50,500 mg/m3
Safety data
- F
- 8
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- TX4140000
- ridadr
- UN 2342 (BROMOMETHYLPROPANES)
- hs_code
- 29033036
- Toxicity
- LD50 orally in Rabbit: > 2000 mg/kg
- risk_code
- 11-37-36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS02
- hazard_code
- F,Xi
- safety_code
- 16-23-37/39-26
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- II
- Hazard statements
- H225
- Limited Quantities
- 1.0 L (0.3 gallon) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
- REACH Registrations
- Active
- Hazard Classifications
- Flam. Liq. 2
- Precautionary statements
- P501-P240-P210-P233-P243-P241-P242-P280-P370+P378-P303+P361+P353-P403+P235
Chemistry & industry
Uses & manufacturing
UsesUsed to make large scale and fine chemicals; [ExPub: ECHA REACH Registrations]
General Manufacturing InformationPropane, 1-bromo-2-methyl-: ACTIVE
Applications
Uses1-Bromo-2-methylpropane is used as a synthetic reagent for the preparation of 1-ethyl-1,3-isobutylimidazolium bromide by reaction with 1-ethylimidazole.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
582 records
Compound notes
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