1-bromo-2,4,5-trimethylbenzene

• ChemBase ID: 150353
• Molecular Formular: C9H11Br
• Molecular Mass: 199.08764
• Monoisotopic Mass: 198.00441235
• SMILES: Cc1cc(c(cc1C)Br)C
• Canonical SMILES: Cc1cc(Br)c(cc1C)C
• InChI: InChI=1S/C9H11Br/c1-6-4-8(3)9(10)5-7(6)2/h4-5H,1-3H3
• InChIKey: SCZXFZRJDVZMJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2,4,5-trimethylbenzene
• IUPAC Traditional name: 1-bromo-2,4,5-trimethylbenzene
• Synonyms: 1-bromo-2,4,5-trimethylbenzene; 2,4,5-Trimethylbromobenzene; 5-Bromopseudocumene; 5-Bromo-1,2,4-trimethylbenzene; 5-溴假枯烯; 5-溴-1,2,4-三甲基苯

Database IDs

• CAS Number: 5469-19-2
• EC Number: 226-793-5
• MDL Number: MFCD00000072
• PubChem SID: 162244514; 24852685
• PubChem CID: 79610

CALCULATED PROPERTIES

• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.282263
• LogD (pH = 7.4): 4.282263
• Log P: 4.282263
• Molar Refractivity: 48.8044 cm^3
• Polarizability: 18.334951 Å^3
• Polar Surface Area: 0.0 Å^2

PROPERTIES

Physical Property

• Melting Point: 71 - 73°C; 71-73 °C(lit.); 71-73°C
• Boiling Point: 233-235 °C(lit.); 233-235°C
• Hydrophobicity(logP): 4.452

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 97%; 98%; 99%
• Linear Formula: BrC6H2(CH3)3

DETAILS

Sigma Aldrich - 211419

Packaging
25, 100 g in poly bottle