1-bromo-4-ethenylbenzene

• ChemBase ID: 91762
• Molecular Formular: C8H7Br
• Molecular Mass: 183.04518
• Monoisotopic Mass: 181.97311222
• SMILES: Brc1ccc(cc1)C=C
• Canonical SMILES: C=Cc1ccc(cc1)Br
• InChI: InChI=1S/C8H7Br/c1-2-7-3-5-8(9)6-4-7/h2-6H,1H2
• InChIKey: WGGLDBIZIQMEGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-ethenylbenzene
• IUPAC Traditional name: 4-bromostyrene
• Synonyms: 4-Bromostyrene 98%; 4-Bromostyrene; p-BROMO STYRENE; 1-bromo-4-ethenylbenzene; 1-Bromo-4-vinylbenzene; 4-BROMOSTYRENE; 4-溴苯乙烯; 4-溴代苯乙烯

Database IDs

• CAS Number: 2039-82-9
• EC Number: 218-022-6
• MDL Number: MFCD00000110
• Beilstein Number: 1634204
• PubChem SID: 162078461; 24847600
• PubChem CID: 16263

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.4787004
• LogD (pH = 7.4): 3.4787004
• Log P: 3.4787004
• Molar Refractivity: 43.3671 cm^3
• Polarizability: 16.544882 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: light greenish-yellow
• Melting Point: 142 - 143°C; 3-6°C; 3-6°C
• Boiling Point: 88-89°C/16mm; 88-89°C/16mm; 89 °C/16 mmHg(lit.)
• Flash Point: 167 °F; 75 °C; 75°C; 75°C(167°F)
• Density: 1.4; 1.4 g/mL at 25 °C(lit.); 1.40 g/mL at 20 °C; 1.400
• Refractive Index: 1.594; 1.5940; n20/D 1.594(lit.)
• Hydrophobicity(logP): 3.729

Safety Information

• Storage Condition: 2-8°C
• Storage Warning: Irritant/Light Sensitive/Store under Argon/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/38
• Safety Statements: 26-36; 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319; H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥95% (GC); 95%; 97%; 98%; 98%, stab. with 0.1% 4-tert-butylcatechol
• Grade: purum
• Contains: ~0.1% 3,5-di-tert-butylcatechol as stabilizer; 0.05% 3,5-di-tert-butylcatechol as inhibitor
• Linear Formula: H2C=CHC6H4Br

DETAILS

MP Biomedicals - 02198815

Purity: 98%
May be stabilized with 3,5-di-tert-butylcatechol.

MP Biomedicals - 05210792

MP Biomedicals Rare Chemical collection

Apollo Scientific Ltd - OR7587

Stabilised with 100ppm 4-tert-Butylcatechol

Sigma Aldrich - 124141

Application
Employed in an efficient synthesis of nitroolefins via alkene cross-metathesis.1
Packaging
10, 25 g in glass bottle