(2-bromoethenyl)benzene

• ChemBase ID: 149081
• Molecular Formular: C8H7Br
• Molecular Mass: 183.04518
• Monoisotopic Mass: 181.97311222
• SMILES: c1ccc(cc1)/C=C/Br
• Canonical SMILES: Br/C=C/c1ccccc1
• InChI: InChI=1S/C8H7Br/c9-7-6-8-4-2-1-3-5-8/h1-7H
• InChIKey: YMOONIIMQBGTDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-bromoethenyl)benzene; [(E)-2-bromoethenyl]benzene
• IUPAC Traditional name: β-bromostyrene
• Synonyms: beta-Bromostyrene, cis + trans; beta-Bromostyrene; 1-Bromo-2-phenylethylene; β-Bromostyrene; (2-Bromovinyl)benzene; (2-bromoethenyl)benzene; β-溴苯乙烯, 顺式+反式; 1-溴-2-苯乙烯; β-溴苯乙烯

Database IDs

• CAS Number: 103-64-0
• EC Number: 203-131-3
• MDL Number: MFCD00000185
• Beilstein Number: 2038495
• PubChem SID: 162243249; 24851049; 24849679
• PubChem CID: 5314126

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.1918533
• LogD (pH = 7.4): 3.1918533
• Log P: 3.1918533
• Molar Refractivity: 43.3639 cm^3
• Polarizability: 16.465738 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: very deep green-yellow
• Melting Point: 7 °C(lit.); -8°C
• Boiling Point: 110-112 °C/20 mmHg(lit.); 219-221 °C(lit.); 219-221°C
• Flash Point: 101°C(215°F); 102 °C; 215.6 °F
• Density: 1.42 g/mL at 20 °C(lit.); 1.427 g/mL at 25 °C(lit.)
• Refractive Index: 1.6070; n20/D 1.607(lit.); n20/D 1.608
• Hydrophobicity(logP): 3.209

Safety Information

• RTECS: WL3850000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 23-24/25-36/37; 36
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302; H302-H227
• GHS Precautionary statements: P210-P280-P264-P301+P312-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥96.0% (GC); 95%; 95+%; 96%, stab. with 0.1% 4-tert-butylcatechol; 97%
• Grade: purum
• Impurities: ~15% cis
• Linear Formula: C6H5CH=CHBr

DETAILS

Sigma Aldrich - 157449

Packaging
5 g in glass bottle