4-(2-methylbutyl)benzoyl chloride

• ChemBase ID: 107618
• Molecular Formular: C12H15ClO
• Molecular Mass: 210.6999
• Monoisotopic Mass: 210.08114278
• SMILES: CCC(C)Cc1ccc(cc1)C(=O)Cl
• Canonical SMILES: CCC(Cc1ccc(cc1)C(=O)Cl)C
• InChI: InChI=1S/C12H15ClO/c1-3-9(2)8-10-4-6-11(7-5-10)12(13)14/h4-7,9H,3,8H2,1-2H3
• InChIKey: JTFWIFQALWOEGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methylbutyl)benzoyl chloride
• IUPAC Traditional name: 4-(2-methylbutyl)benzoyl chloride
• Synonyms: (+)-p-(2-METHYLBUTYL)BENZOYL CHLORIDE

Database IDs

• PubChem SID: 162106104
• PubChem CID: 2735083

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.298305
• LogD (pH = 7.4): 4.298305
• Log P: 4.298305
• Molar Refractivity: 60.5655 cm^3
• Polarizability: 23.196264 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05204367

MP Biomedicals Rare Chemical collection