1-(bromomethyl)-2-phenylbenzene

• ChemBase ID: 145673
• Molecular Formular: C13H11Br
• Molecular Mass: 247.13044
• Monoisotopic Mass: 246.00441235
• SMILES: c1ccc(cc1)c1ccccc1CBr
• Canonical SMILES: BrCc1ccccc1c1ccccc1
• InChI: InChI=1S/C13H11Br/c14-10-12-8-4-5-9-13(12)11-6-2-1-3-7-11/h1-9H,10H2
• InChIKey: SEXZHJJUKFXNDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-2-phenylbenzene
• IUPAC Traditional name: 1-(bromomethyl)-2-phenylbenzene
• Synonyms: 2-(Bromomethyl)biphenyl; 2-Phenylbenzyl bromide; 2-(溴甲基)联苯; 2-苯基溴化甲基苯

Database IDs

• CAS Number: 19853-09-9
• MDL Number: MFCD00075454
• PubChem SID: 162239877; 24862143
• PubChem CID: 263365

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.3932085
• LogD (pH = 7.4): 4.3932085
• Log P: 4.3932085
• Molar Refractivity: 64.0446 cm^3
• Polarizability: 25.652891 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 120-125 °C/0.1 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.353 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.6280(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-27-28-36/37/39
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2

Product Information

• Purity: 97%
• Linear Formula: C6H5C6H4CH2Br

DETAILS

Sigma Aldrich - 360082

Packaging
5, 25 g in glass bottle