(3-bromoprop-1-en-1-yl)benzene

• ChemBase ID: 108803
• Molecular Formular: C9H9Br
• Molecular Mass: 197.07176
• Monoisotopic Mass: 195.98876229
• SMILES: BrC/C=C/c1ccccc1
• Canonical SMILES: BrC/C=C/c1ccccc1
• InChI: InChI=1S/C9H9Br/c10-8-4-7-9-5-2-1-3-6-9/h1-7H,8H2
• InChIKey: RUROFEVDCUGKHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-bromoprop-1-en-1-yl)benzene; [(1E)-3-bromoprop-1-en-1-yl]benzene
• IUPAC Traditional name: (3-bromo-propenyl)-benzene
• Synonyms: 3-Phenylallyl bromide; Cinnamyl bromide; 3-Bromo-1-phenyl-1-propene; 3-BROMO-1-PHENYL PROPENE-1; (3-Bromoprop-1-en-1-yl)benzene; 3-Bromo-1-phenyl-1-propene; Cinnamyl bromide, predominantly trans; 3-苯基烯丙基溴; 肉桂基溴; 3-溴-1-苯基-1-丙烯; 肉桂基溴

Database IDs

• CAS Number: 4392-24-9
• EC Number: 224-511-5
• MDL Number: MFCD00000245
• Beilstein Number: 605833
• PubChem SID: 24893026; 24850899; 162094190
• PubChem CID: 5357478

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.3558989
• LogD (pH = 7.4): 3.3558989
• Log P: 3.3558989
• Molar Refractivity: 49.227 cm^3
• Polarizability: 18.279408 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 26-29 °C(lit.); 26-29°C; 27-30 °C
• Boiling Point: 103 °C/22 mmHg(lit.); 88-90°C/1mm
• Flash Point: 188.6 °F; 87 °C; 87°C(188°F)
• Density: 1.332 g/mL at 25 °C(lit.)
• Refractive Index: 1.6210; n20/D 1.621(lit.)

Safety Information

• Storage Warning: Light Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45-60; 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (GC); 95%; 95+%; 97%
• Grade: purum
• Linear Formula: C6H5CH=CHCH2Br

DETAILS

MP Biomedicals - 05208787

MP Biomedicals Rare Chemical collection

Sigma Aldrich - C81217

Packaging
5, 25, 100 g in glass bottle