3-(propan-2-yloxy)benzoyl chloride

• ChemBase ID: 56638
• Molecular Formular: C10H11ClO2
• Molecular Mass: 198.64614
• Monoisotopic Mass: 198.04475727
• SMILES: C(=O)(c1cc(OC(C)C)ccc1)Cl
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)Cl)C
• InChI: InChI=1S/C10H11ClO2/c1-7(2)13-9-5-3-4-8(6-9)10(11)12/h3-7H,1-2H3
• InChIKey: WPIMBZGVPVKFDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(propan-2-yloxy)benzoyl chloride
• IUPAC Traditional name: 3-isopropoxybenzoyl chloride
• Synonyms: 3-Isopropoxybenzoyl chloride

Database IDs

• CAS Number: 214847-64-0
• MDL Number: MFCD02628386
• PubChem SID: 162061401
• PubChem CID: 4769462

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.77987
• LogD (pH = 7.4): 2.77987
• Log P: 2.77987
• Molar Refractivity: 52.8033 cm^3
• Polarizability: 20.284449 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false