3-(2-methylpropoxy)benzoyl chloride

• ChemBase ID: 56642
• Molecular Formular: C11H13ClO2
• Molecular Mass: 212.67272
• Monoisotopic Mass: 212.06040734
• SMILES: C(=O)(c1cc(OCC(C)C)ccc1)Cl
• Canonical SMILES: CC(COc1cccc(c1)C(=O)Cl)C
• InChI: InChI=1S/C11H13ClO2/c1-8(2)7-14-10-5-3-4-9(6-10)11(12)13/h3-6,8H,7H2,1-2H3
• InChIKey: MZEIEHVQQRRKNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylpropoxy)benzoyl chloride
• IUPAC Traditional name: 3-(2-methylpropoxy)benzoyl chloride
• Synonyms: 3-Isobutoxybenzoyl chloride

Database IDs

• CAS Number: 443290-10-6
• MDL Number: MFCD03031490
• PubChem SID: 162061405
• PubChem CID: 4772728

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: 22.120403 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