(bromomethyl)benzene

• ChemBase ID: 76341
• Molecular Formular: C7H7Br
• Molecular Mass: 171.03448
• Monoisotopic Mass: 169.97311222
• SMILES: BrCc1ccccc1
• Canonical SMILES: BrCc1ccccc1
• InChI: InChI=1S/C7H7Br/c8-6-7-4-2-1-3-5-7/h1-5H,6H2
• InChIKey: AGEZXYOZHKGVCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (bromomethyl)benzene
• IUPAC Traditional name: benzyl bromide
• Synonyms: α-Bromotoluene; Benzyl bromide; α-Bromotoluene; alpha-Bromotoluene; (Bromomethyl)benzene; Benzyl bromide; α-溴甲苯; 苄基溴; 溴苄

Database IDs

• CAS Number: 100-39-0
• EC Number: 202-847-3
• MDL Number: MFCD00000172
• Beilstein Number: 385801
• Merck Index: 141128
• PubChem SID: 162041247; 24848056; 24891612
• PubChem CID: 7498
• CHEBI ID: 59858
• CHEMBL: 1085946
• Chemspider ID: 13851576
• Wikipedia Title: Benzyl_bromide

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.7459831
• LogD (pH = 7.4): 2.7459831
• Log P: 2.7459831
• Molar Refractivity: 38.9084 cm^3
• Polarizability: 14.812696 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1

PROPERTIES

Physical Property

• Melting Point: -3 to -1°C; -3.9°C; -3--1 °C(lit.); -4°C
• Boiling Point: 198-199 °C(lit.); 198-199°C; 198-199 °C; 198-199°C
• Flash Point: 186.8 °F; 86 °C; 86°C; 86.6°C; 87°C(189°F)
• Density: 1.438; 1.438 g/cm3 at 20 °C; 1.438 g/ml; 1.438 g/mL at 25 °C(lit.); 1.44 g/mL at 20 °C
• Refractive Index: 1.5750; n20/D 1.575(lit.); n20/D 1.576
• Vapor Pressure: 1 mm Hg at 32.2 °C, 10 mm Hg at 73.4 °C, 40 mm Hg at 104.8 °C, 100 mm Hg at 129.8 °C, 400 mm Hg
• Vapor Density: 5.8 (vs air)

Safety Information

• Storage Condition: 2-8°C, Store Under Nitrogen, Protect from light
• Storage Warning: Moisture Sensitive; Toxic/Corrosive/Irritant/Lachrymatory/Light Sensitive/Moisture Sensitive/Store under Argon
• RTECS: XS7965000
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1737; UN1737
• German water hazard class: 2
• Hazard Class: 6.1; 8
• Packing Group: 2; II
• Australian Hazchem: 2X
• Risk Statements: 36/37/38; R:36/37/38
• Safety Statements: 39; S:39
• EU Classification: TC1
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 156
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H314-H319-H335-H227; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280-P305+P351+P338-P309-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 1737 6.1/PG 2

Product Information

• Purity: ≥98.0% (GC); 98%; 99%
• Grade: purum; reagent grade
• Impurities: ≤0.5% p-bromotoluene
• Linear Formula: C6H5CH2Br

DETAILS

MP Biomedicals - 02152651

Useful in amino acid work as an O-protecting reagent.
1 ml = approx. 1.44 g

Sigma Aldrich - B17905

Packaging
25, 100, 500 g in glass bottle

Sigma Aldrich - 13250

Caution
may become turbid on storage