1-(bromomethyl)-2-methylbenzene

• ChemBase ID: 107007
• Molecular Formular: C8H9Br
• Molecular Mass: 185.06106
• Monoisotopic Mass: 183.98876229
• SMILES: Cc1ccccc1CBr
• Canonical SMILES: BrCc1ccccc1C
• InChI: InChI=1S/C8H9Br/c1-7-4-2-3-5-8(7)6-9/h2-5H,6H2,1H3
• InChIKey: WGVYCXYGPNNUQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-2-methylbenzene
• IUPAC Traditional name: 1-(bromomethyl)-2-methylbenzene
• Synonyms: α-BROMO-o-XYLENE; α-Bromo-o-xylene; 2-Methylbenzyl bromide; α-Bromo-o-xylene; alpha-Bromo-o-xylene; o-Xylyl bromide; 1-(Bromomethyl)-2-methylbenzene; α-溴邻二甲苯; 2-甲基苄基溴; 2-甲基苯甲基溴

Database IDs

• CAS Number: 89-92-9
• EC Number: 201-951-6
• MDL Number: MFCD00000174
• Beilstein Number: 636333
• Merck Index: 1410090
• PubChem SID: 24891941; 162088795
• PubChem CID: 6992

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.2594047
• LogD (pH = 7.4): 3.2594047
• Log P: 3.2594047
• Molar Refractivity: 43.9496 cm^3
• Polarizability: 16.560816 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16-20 °C(lit.); 18-20°C
• Boiling Point: 216-217 °C/742 mmHg(lit.); 216-217°C
• Flash Point: 179.6 °F; 82 °C; 82°C(179°F)
• Density: 1.381; 1.381 g/mL at 25 °C(lit.)
• Refractive Index: 1.5750; n20/D 1.575(lit.)

Safety Information

• RTECS: CY9039100
• European Hazard Symbols: Corrosive (C); Toxic (T)
• UN Number: 1701; UN1701
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 23-34; 34
• Safety Statements: 23-26-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H330-H314-H318-H227
• GHS Precautionary statements: P210-P303+P361+P353-P304+P340-P305+P351+P338-P320-P405-P501A; 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 1701 6.1/PG 2

Product Information

• Purity: 95+%; 98%
• Linear Formula: CH3C6H4CH2Br

DETAILS

MP Biomedicals - 05202203

MP Biomedicals Rare Chemical collection

Sigma Aldrich - B83401

Packaging
25 g in glass bottle