Basic information
- CAS
2039-86-3- Standard SMILES
C=Cc1cccc(Br)c1- InChIKey
KQJQPCJDKBKSLV-UHFFFAOYSA-N- Molecular formula
- C8H7Br
- Average molar mass
- 183.04 g/mol
- Monoisotopic mass
- 181.97311
Names & identifiers
- Preferred name
- 3-Bromostyrene
- IUPAC
- 1-bromo-3-ethenylbenzene
- English name
- 3-Bromostyrene
- Molecular formula
- C8H7Br
- Molecular weight
- 183.05
Names & synonyms
3-Bromostyrene1-Bromo-3-vinylbenzene2039-86-31-bromo-3-ethenylbenzenem-BromostyreneUNII-6XE3SF241Y6XE3SF241YEINECS 218-025-23-VINYLBROMOBENZENE3-BrC6H4CH=CH2J7.857CDTXSID60174332
Show more names
m-Bromostyrol3-BromostyroleneB**3-BROMOSTYRENE3-Bromovinylbenzen3-BROMOSTYRENE 97%3-Bromophenylethene
RefChem:93268DTXCID8096823218-025-2InChI=1/C8H7Br/c1-2-7-4-3-5-8(9)6-7/h2-6H,1HKQJQPCJDKBKSLV-UHFFFAOYSA-NBenzene, 1-bromo-3-ethenyl-1-bromo-3-vinyl-benzeneMFCD00000088
Database identifiers
- CAS
2039-86-3- PubChem CID
- 74870
- DTXSID
DTXSID60174332- UNII
- 6XE3SF241Y
- EC Number
- 218-025-2
- Nikkaji
- J7.857C
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 98
Physicochemical properties
- Boiling point
- 74 · 74-75 °C/3 mmHg (lit.)
- Density
- 1.406 g/mL · 1.406 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.591(lit.)
- Flash point
- 154 °F · 154 °F
- storage temp.
- 2 · 2-8°C
- form
- Liquid
- Specific Gravity
- 1.406 · 1.406
- color
- Clear colorless to yellow
- BRN
- 2038490 · 2038490
- InChI
- InChI=1S/C8H7Br/c1-2-7-4-3-5-8(9)6-7/h2-6H,1H2
- InChIKey
- KQJQPCJDKBKSLV-UHFFFAOYSA-N
- SMILES
- C1(Br)=CC=CC(C=C)=C1
- CAS DataBase Reference
- 2039 · 2039-86-3(CAS DataBase Reference)
- FDA UNII
- 6 XE3SF241Y · 6XE3SF241Y
- NIST Chemistry Reference
- 3 · 3-BrC6H4CH=CH2(2039-86-3)
- UNSPSC Code
- 12162002 · 12162002
Safety & regulation
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- 1993
- hs_code
- 29039990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36/37/39
- hazard_class
- IRRITANT
- Storage Class
- 10 - Combustible liquids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses1-Bromo-3-vinylbenzene acts as a reagent in the synthesis of methylaminopropiophenones used as a muscle relaxant in rats.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
19 records
Compound notes
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