4-(2-methylpropoxy)benzoyl chloride

• ChemBase ID: 56641
• Molecular Formular: C11H13ClO2
• Molecular Mass: 212.67272
• Monoisotopic Mass: 212.06040734
• SMILES: C(=O)(c1ccc(OCC(C)C)cc1)Cl
• Canonical SMILES: CC(COc1ccc(cc1)C(=O)Cl)C
• InChI: InChI=1S/C11H13ClO2/c1-8(2)7-14-10-5-3-9(4-6-10)11(12)13/h3-6,8H,7H2,1-2H3
• InChIKey: IPNFCXXOIZDEPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methylpropoxy)benzoyl chloride
• IUPAC Traditional name: 4-(2-methylpropoxy)benzoyl chloride
• Synonyms: 4-Isobutoxybenzoyl chloride

Database IDs

• CAS Number: 40782-45-4
• MDL Number: MFCD03031492
• PubChem SID: 162061404
• PubChem CID: 4769463

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2507904
• LogD (pH = 7.4): 3.2507904
• Log P: 3.2507904
• Molar Refractivity: 57.3801 cm^3
• Polarizability: 22.119722 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false