1-bromo-2,3,4,5,6-pentamethylbenzene

• ChemBase ID: 80767
• Molecular Formular: C11H15Br
• Molecular Mass: 227.1408
• Monoisotopic Mass: 226.03571248
• SMILES: Brc1c(c(c(c(c1C)C)C)C)C
• Canonical SMILES: Cc1c(C)c(C)c(c(c1C)Br)C
• InChI: InChI=1S/C11H15Br/c1-6-7(2)9(4)11(12)10(5)8(6)3/h1-5H3
• InChIKey: XPDQRULPGCFCLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2,3,4,5,6-pentamethylbenzene
• IUPAC Traditional name: 1-bromo-2,3,4,5,6-pentamethylbenzene
• Synonyms: 1-bromo-2,3,4,5,6-pentamethylbenzene; Pentamethylbromobenzene; Bromopentamethylbenzene; 溴五甲基苯

Database IDs

• CAS Number: 5153-40-2
• EC Number: 225-926-4
• MDL Number: MFCD00013523
• Beilstein Number: 1863555
• PubChem SID: 162067887
• PubChem CID: 78831

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.3091054
• LogD (pH = 7.4): 5.3091054
• Log P: 5.3091054
• Molar Refractivity: 58.8868 cm^3
• Polarizability: 21.844198 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 161-162°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%; 98+%