1-(bromomethyl)-3-methylbenzene

• ChemBase ID: 91019
• Molecular Formular: C8H9Br
• Molecular Mass: 185.06106
• Monoisotopic Mass: 183.98876229
• SMILES: BrCc1cccc(c1)C
• Canonical SMILES: BrCc1cccc(c1)C
• InChI: InChI=1S/C8H9Br/c1-7-3-2-4-8(5-7)6-9/h2-5H,6H2,1H3
• InChIKey: FWLWTILKTABGKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-3-methylbenzene
• IUPAC Traditional name: 1-(bromomethyl)-3-methylbenzene
• Synonyms: 3-(Bromomethyl)toluene; 3-Methylbenzyl bromide 98%; α-Bromo-m-xylene; 3-Methylbenzyl bromide; α-BROMO-M-XYLENE; alpha-Bromo-m-xylene; m-Xylyl bromide; α-溴间二甲苯; 3-甲基苄基溴; 3-甲基苄溴

Database IDs

• CAS Number: 620-13-3
• EC Number: 210-625-2
• MDL Number: MFCD00000177
• Beilstein Number: 2076425
• Merck Index: 1410090
• PubChem SID: 24891942; 162077723
• PubChem CID: 12099

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: 16.560627 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 184-185°C/340mm; 185 °C/340 mmHg(lit.); 185°C
• Flash Point: 179.6 °F; 82 °C; 82°C; 82°C(179°F)
• Density: 1.37; 1.37 g/mL at 25 °C(lit.); 1.370
• Refractive Index: 1.5690; n20/D 1.566(lit.)

Safety Information

• Storage Warning: Corrosive
• RTECS: CY9039200
• 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: 20/22-34; 23-34
• Safety Statements: 4-9-20-23-26-36/37/39-45-60; 7/9-26-27-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314-H332; 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: 96%; 97%
• Linear Formula: CH3C6H4CH2Br

DETAILS

MP Biomedicals - 05211790

MP Biomedicals Rare Chemical collection

Sigma Aldrich - B83509

Packaging
5, 25 g in glass bottle