1-bromo-3,5-dimethylbenzene

• ChemBase ID: 80582
• Molecular Formular: C8H9Br
• Molecular Mass: 185.06106
• Monoisotopic Mass: 183.98876229
• SMILES: Brc1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)Br
• InChI: InChI=1S/C8H9Br/c1-6-3-7(2)5-8(9)4-6/h3-5H,1-2H3
• InChIKey: LMFRTSBQRLSJHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3,5-dimethylbenzene
• IUPAC Traditional name: benzene, 1-bromo-3,5-dimethyl-
• Synonyms: 5-Bromo-1,3-xylene; 3,5-Dimethylbromobenzene 98%; 5-Bromo-m-xylene; 1-Bromo-3,5-dimethylbenzene; 5-Bromo-1,3-dimethylbenzene; 3,5-Dimethylbromobenzene; 5-Bromo-m-xylene; 1-Bromo-3,5-dimethyl benzene; 1-Bromo-3,5-dimethylbenzene; 5-溴-间二甲苯; 1-溴-3,5-二甲苯; 5-溴间二甲苯

Database IDs

• CAS Number: 556-96-7
• MDL Number: MFCD00000087
• Beilstein Number: 1926375
• PubChem SID: 162067702; 24856700
• PubChem CID: 136357

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.7688413
• LogD (pH = 7.4): 3.7688413
• Log P: 3.7688413
• Molar Refractivity: 43.7632 cm^3
• Polarizability: 16.58306 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 202-204 °C(lit.); 202-204°C; 204°C
• Flash Point: 188.6 °F; 87 °C; 87°C; 87°C(188°F)
• Density: 1.361; 1.362 g/mL at 25 °C(lit.)
• Refractive Index: 1.549; 1.5490; n20/D 1.549(lit.)

Safety Information

• Storage Warning: Irritant/Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%; 98%
• Linear Formula: (CH3)2C6H3Br

DETAILS

Sigma Aldrich - 276316

Packaging
25, 100 g in glass bottle