5-(4-chlorobenzoyl)-2H-1,3-benzodioxole

• ChemBase ID: 277262
• Molecular Formular: C14H9ClO3
• Molecular Mass: 260.67246
• Monoisotopic Mass: 260.02402183
• SMILES: c1(C(=O)c2ccc(cc2)Cl)cc2c(OCO2)cc1
• Canonical SMILES: Clc1ccc(cc1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C14H9ClO3/c15-11-4-1-9(2-5-11)14(16)10-3-6-12-13(7-10)18-8-17-12/h1-7H,8H2
• InChIKey: RLBFWLQJDHOFNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chlorobenzoyl)-2H-1,3-benzodioxole
• IUPAC Traditional name: 5-(4-chlorobenzoyl)-2H-1,3-benzodioxole
• Synonyms: 5-[(4-chlorophenyl)carbonyl]-2H-1,3-benzodioxole

Database IDs

• MDL Number: MFCD11545106
• PubChem SID: 164333172
• PubChem CID: 43338277

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.659877
• LogD (pH = 7.4): 3.659877
• Log P: 3.659877
• Molar Refractivity: 67.2052 cm^3
• Polarizability: 26.31999 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130°C
• Hydrophobicity(logP): 4.161

Product Information

• Purity: 95%