5-bromo-2,3,4-trimethylbenzoyl chloride

• ChemBase ID: 85881
• Molecular Formular: C10H10BrClO
• Molecular Mass: 261.5428
• Monoisotopic Mass: 259.96035462
• SMILES: O=C(c1c(c(c(c(c1)Br)C)C)C)Cl
• Canonical SMILES: ClC(=O)c1cc(Br)c(c(c1C)C)C
• InChI: InChI=1S/C10H10BrClO/c1-5-6(2)8(10(12)13)4-9(11)7(5)3/h4H,1-3H3
• InChIKey: GYPCXFRCGBPFLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2,3,4-trimethylbenzoyl chloride
• IUPAC Traditional name: 5-bromo-2,3,4-trimethylbenzoyl chloride
• Synonyms: 5-bromo-2,3,4-trimethylbenzoyl chloride

Database IDs

• CAS Number: 342405-32-7
• MDL Number: MFCD03086233
• PubChem SID: 162072997
• PubChem CID: 2796711

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.473175
• LogD (pH = 7.4): 4.473175
• Log P: 4.473175
• Molar Refractivity: 59.9191 cm^3
• Polarizability: 22.22708 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true