[bromo(phenyl)methyl]benzene

• ChemBase ID: 92011
• Molecular Formular: C13H11Br
• Molecular Mass: 247.13044
• Monoisotopic Mass: 246.00441235
• SMILES: BrC(c1ccccc1)c1ccccc1
• Canonical SMILES: BrC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C13H11Br/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H
• InChIKey: OQROAIRCEOBYJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [bromo(phenyl)methyl]benzene
• IUPAC Traditional name: bromodiphenylmethane
• Synonyms: Diphenylbromomethane; Bromodiphenylmethane; Benzhydryl bromide; Bromodiphenylmethane; BENZHYDRYL BROMIDE; Diphenylmethyl bromide; (Bromophenylmethyl)benzene; Bromodiphenylmethane; Benzhydryl bromide; 二苯基溴甲烷; 双苯溴甲烷; 溴代二苯甲烷; 二苯甲基溴

Database IDs

• CAS Number: 7796-74-9; 776-74-9
• EC Number: 212-279-8
• MDL Number: MFCD00000134
• Beilstein Number: 638544
• PubChem SID: 162078709; 24891916; 24850268
• PubChem CID: 236603
• Chemspider ID: 206530
• Wikipedia Title: Bromodiphenylmethane

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.5302234
• LogD (pH = 7.4): 4.5302234
• Log P: 4.5302234
• Molar Refractivity: 63.1912 cm^3
• Polarizability: 24.324116 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35-39 °C(lit.); 35-40 °C; 36-41°C; 40 - 42°C; 40-42°C
• Boiling Point: 183-185°C/20mm; 184 °C/20 mmHg(lit.); 184°C
• Flash Point: >110°C(230°F); 112 °C; 233.6 °F

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Moisture Sensitive
• RTECS: PA5350000
• European Hazard Symbols: Corrosive (C)
• UN Number: 1770; UN1770
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Australian Hazchem: 2X
• Risk Statements: 34; 34-37; R:14-34; R:34
• Safety Statements: 26-36/37/39-45; S:26-27/28-36/37/39-46-64; S:27/28-30-36/37/39-45
• EU Classification: C9
• EU Hazard Identification Number: 8B
• Emergency Response Guidebook(ERG) Number: 153
• TSCA Listed: 是
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P280-P305 + P351 + P338-P310; P280-P305+P351+P338-P309-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 1770 8/PG 2

Product Information

• Purity: ≥90% (GC); 90+%; 95%; 96-97%
• Grade: technical
• Linear Formula: (C6H5)2CHBr

DETAILS

MP Biomedicals - 02154874

(Benzhydryl bromide; Diphenylmethyl bromide) Purity: 96-97% Crystalline Light brown powder. C13H11Br MW 247.1

Sigma Aldrich - B65403

Packaging
25, 100 g in glass bottle

REFERENCES

• Compare also Benzhydrol, A12884.
• The benzhydryl group was preferred to the commoner benzyl to protect 2-nitrophenol in the Bartoli (vinyl Grignard) synthesis of 7-hydroxyindole. Protection was by reaction with the phenol in the presence of potassium carbonate in acetone; deprotection of the indole was by hydrogenolysis: Synth. Commun., 21, 611 (1991).