1-bromo-2-methylbenzene

• ChemBase ID: 89230
• Molecular Formular: C7H7Br
• Molecular Mass: 171.03448
• Monoisotopic Mass: 169.97311222
• SMILES: Brc1c(cccc1)C
• Canonical SMILES: Cc1ccccc1Br
• InChI: InChI=1S/C7H7Br/c1-6-4-2-3-5-7(6)8/h2-5H,1H3
• InChIKey: QSSXJPIWXQTSIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-methylbenzene; 1,2-dibromo-3-(trifluoromethyl)benzene
• IUPAC Traditional name: O-bromotoluene; 1,2-dibromo-3-(trifluoromethyl)benzene
• Synonyms: 1-Bromo-2-methylbenzene; 2-Methylbromobenzene; 2-Bromotoluene 99%; 2-Bromotoluene; 2,3-Dibromobenzotrifluoride; 2-bromotoluene; 1-Bromo-2-methylbenzene; o-BROMOTOLUENE; 2-溴甲苯

Database IDs

• CAS Number: 95-46-5; 493038-92-9
• EC Number: 202-421-7
• MDL Number: MFCD00000068
• Beilstein Number: 1904176
• Merck Index: 141439
• PubChem SID: 24851133; 24892059; 162076112
• PubChem CID: 7236

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: 14.83604 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -27 °C(lit.); -27°C; -27°C
• Boiling Point: 179-181°C; 58-60 °C/10 mmHg(lit.); 58-60°C/10mm
• Flash Point: 176 °F; 78°C(172°F); 80 °C; 80°C
• Density: 1.420; 1.422; 1.422 g/mL at 25 °C(lit.)
• Refractive Index: 1.5550; 1.5560; n20/D 1.555(lit.); n20/D 1.556

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold
• RTECS: XS7965500
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 23-26-36/37; 36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: 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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥96.0% (GC); 98%; 99%
• Grade: purum
• Linear Formula: CH3C6H4Br

DETAILS

MP Biomedicals - 05204789

MP Biomedicals Rare Chemical collection

Sigma Aldrich - B82006

Packaging
25, 100 g in glass bottle