1-bromo-3-ethenylbenzene

• ChemBase ID: 9969
• Molecular Formular: C8H7Br
• Molecular Mass: 183.04518
• Monoisotopic Mass: 181.97311222
• SMILES: c1cc(cc(c1)C=C)Br
• Canonical SMILES: C=Cc1cccc(c1)Br
• InChI: InChI=1S/C8H7Br/c1-2-7-4-3-5-8(9)6-7/h2-6H,1H2
• InChIKey: KQJQPCJDKBKSLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-ethenylbenzene
• IUPAC Traditional name: 1-bromo-3-ethenylbenzene
• Synonyms: 3-Bromostyrene; 3-Bromostyrene; 1-Bromo-3-vinylbenzene; 3-Bromostyrene 99%; 1-Bromo-3-vinylbenzene; 3-溴苯乙烯

Database IDs

• CAS Number: 2039-86-3
• EC Number: 218-025-2
• MDL Number: MFCD00000088
• Beilstein Number: 2038490
• PubChem SID: 160973276; 24848065
• PubChem CID: 74870

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: 16.545082 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 73°C/3mm; 73-74°C/3mm; 74-75 °C/3 mmHg(lit.); 74-75°C/3mm
• Flash Point: 154.4 °F; 67°C(152°F); 68 °C; 68°C
• Density: 1.404; 1.406; 1.406 g/mL at 25 °C(lit.)
• Refractive Index: 1.5910; n20/D 1.591(lit.)

Safety Information

• Storage Warning: IRRITANT, KEEP COLD; Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-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: 2-8°C

Product Information

• Purity: 97%; 97%, stab. with 0.1% 4-tert-butylcatechol
• Contains: 0.1% 3,5-di-tert-butylcatechol as inhibitor
• Linear Formula: H2C=CHC6H4Br

DETAILS

Apollo Scientific Ltd - OR17825

Stabilised with 4-tert-butylcatechol

Sigma Aldrich - 132675

Packaging
5 g in glass bottle