Basic information
- CAS
98-81-7- Standard SMILES
C=C(Br)c1ccccc1- InChIKey
SRXJYTZCORKVNA-UHFFFAOYSA-N- Molecular formula
- C8H7Br
- Average molar mass
- 183.04 g/mol
- Monoisotopic mass
- 181.97311
Names & identifiers
- Preferred name
- alpha-Bromostyrene
- IUPAC
- 1-bromoethenylbenzene
- English name
- alpha-Bromostyrene
- Molecular formula
- C8H7Br
- Molecular weight
- 183.05
Names & synonyms
alpha-Bromostyrene(1-Bromovinyl)benzene1-BromostyreneStyrene, alpha-bromo-(1-bromoethenyl)benzene1-Phenylvinyl bromideStyrene, .alpha.-bromo-.alpha.-BromostyreneLF0SJ1821NBRN 2038866EINECS 202-702-41-BROMO-1-PHENYLETHENE
Show more names
α-BromostyreneSKL303BROMOSTYRENEα-BromostyeneA-BROMOSTYRENEphα-Bromostyrenealpha-BromostyrolAlphα-Bromostyrene
UNII-LF0SJ1821N1-BROMO-1-PHENYLETHYLENEDTXSID702433664-05-00-01349 (Beilstein Handbook Reference)RefChem:111110DTXCID70165857202-702-4SRXJYTZCORKVNA-UHFFFAOYSA-N
Database identifiers
- CAS
98-81-7- PubChem CID
- 66828
- DTXSID
DTXSID70243366- UNII
- LF0SJ1821N
- EC Number
- 202-702-4
- Nikkaji
- J87.166D
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 101
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
Physicochemical properties
- Melting point
- 44 °C · −44 °C(lit.)
- Boiling point
- 67 · 67-70 °C4 mm Hg(lit.)
- Density
- 1.41 g/mL · 1.41 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.588(lit.)
- Flash point
- 188 °F · 188 °F
- storage temp.
- 2 · 2-8°C
- solubility
- Chloroform, Methanol
- form
- Liquid
- color
- Clear colorless to yellow
- InChI
- InChI=1S/C8H7Br/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H2
- InChIKey
- SRXJYTZCORKVNA-UHFFFAOYSA-N
- SMILES
- C1(C(Br)=C)=CC=CC=C1
- EWG's Food Scores
- 1 · 1
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- rtecs
- WL3840000
- ridadr
- NA 1993 / PGIII
- 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
Chemistry & industry
Applications
Usesalpha-Bromostyrene has been suggested as a modifier for the classic chemical omega-Bromostyrol, but does not seem to offer significant advantages. alpha-Bromostyrol is easily hydrolyzed in the presence of water or mild acid to Aceto-phenone (which will affect the odor type significantly).
Uses(1-Bromoethenyl)-benzene is a useful synthetic intermediate. It is a reactant used to synthesize Potassium (1-Phenylcyclopropyl)trifluoroborate (P698400). It can also be used in the synthesis of substituted cyclopentenones.
Preparation methods
PreparationFrom Styrene by treatment with Bromine. The resulting Styrene dibromide is treated with alcoholic KOH to yield alpha-Bromostyrol.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
2 records
Compound notes
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