1-bromo-3-methylbenzene

• ChemBase ID: 69892
• Molecular Formular: C7H7Br
• Molecular Mass: 171.03448
• Monoisotopic Mass: 169.97311222
• SMILES: c1(cc(ccc1)Br)C
• Canonical SMILES: Cc1cccc(c1)Br
• InChI: InChI=1S/C7H7Br/c1-6-3-2-4-7(8)5-6/h2-5H,1H3
• InChIKey: WJIFKOVZNJTSGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-methylbenzene
• IUPAC Traditional name: M-bromotoluene
• Synonyms: m-BROMOTOLUENE; 1-Bromo-3-methylbenzene; 3-Bromotoluene 99%; 3-Bromotoluene; 3-Bromotoluene; 3-Methylbromobenzene; 3-溴甲苯

Database IDs

• CAS Number: 591-17-3
• EC Number: 209-702-3
• MDL Number: MFCD00000085
• Beilstein Number: 1903633
• Merck Index: 141439
• PubChem SID: 162035617; 24850663; 24850201
• PubChem CID: 11560

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.2554197
• LogD (pH = 7.4): 3.2554197
• Log P: 3.2554197
• Molar Refractivity: 38.722 cm^3
• Polarizability: 14.834782 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -40 °C(lit.); -40°C; -40°C
• Boiling Point: 182-184°C; 183.7 °C(lit.); 183-184°C
• Flash Point: 140 °F; 59°C; 60 °C; 75°C(167°F)
• Density: 1.41 g/mL at 25 °C(lit.); 1.410
• Refractive Index: 1.5520; n20/D 1.552(lit.); n20/D 1.553

Safety Information

• Storage Warning: Flammable/Harmful; IRRITANT
• RTECS: XS7965400
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 23-26-36/37; 26-36
• TSCA Listed: false; 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302-H315-H319-H335; H302-H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: ≥98.0% (GC); 95+%; 98%
• Grade: purum
• Linear Formula: CH3C6H4Br

DETAILS

MP Biomedicals - 05210776

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 167215

Packaging
25, 100 g in glass bottle