1-(bromomethyl)-3-phenylbenzene

• ChemBase ID: 10664
• Molecular Formular: C13H11Br
• Molecular Mass: 247.13044
• Monoisotopic Mass: 246.00441235
• SMILES: c1cccc(c1)c1cc(ccc1)CBr
• Canonical SMILES: BrCc1cccc(c1)c1ccccc1
• InChI: InChI=1S/C13H11Br/c14-10-11-5-4-8-13(9-11)12-6-2-1-3-7-12/h1-9H,10H2
• InChIKey: RTFPTPXBTIUISM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-3-phenylbenzene
• IUPAC Traditional name: 1-(bromomethyl)-3-phenylbenzene
• Synonyms: 3-(Bromomethyl)-1,1'-biphenyl; 3-Phenylbenzyl Bromide; m-Phenylbenzyl bromide; 3-(Bromomethyl)biphenyl; 3-Bromomethylbiphenyl; 3-Phenylbenzyl bromide; 3-PHENYLBENZYL BROMIDE; 3-溴代甲基联苯; 3-苯基苄基溴

Database IDs

• CAS Number: 14704-31-5
• MDL Number: MFCD03452790
• PubChem SID: 24878325; 160973971
• PubChem CID: 3864405

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: 25.652187 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Tan Solid
• Melting Point: 43°C; 51-53°C; 57-61 °C
• Boiling Point: 185°C/12mm

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: IRRITANT, LACHRYMATOR
• European Hazard Symbols: Corrosive (C); Nature polluting (N)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 22-34-50/53
• Safety Statements: 26-36/37/39-45-60-61
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314-H410
• GHS Precautionary statements: P273-P280-P305 + P351 + P338-P310-P501
• 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

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C13H11Br

DETAILS

Sigma Aldrich - 538388

Packaging
5, 25 g in glass bottle