4-(phenoxymethyl)benzoyl chloride

• ChemBase ID: 101458
• Molecular Formular: C14H11ClO2
• Molecular Mass: 246.68894
• Monoisotopic Mass: 246.04475727
• SMILES: C(=O)(c1ccc(COc2ccccc2)cc1)Cl
• Canonical SMILES: ClC(=O)c1ccc(cc1)COc1ccccc1
• InChI: InChI=1S/C14H11ClO2/c15-14(16)12-8-6-11(7-9-12)10-17-13-4-2-1-3-5-13/h1-9H,10H2
• InChIKey: FBEGSQLMWXIKQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(phenoxymethyl)benzoyl chloride
• IUPAC Traditional name: 4-(phenoxymethyl)benzoyl chloride
• Synonyms: 4-(phenoxymethyl)benzoyl chloride

Database IDs

• CAS Number: 591235-76-6
• MDL Number: MFCD09966153
• PubChem SID: 162087625
• PubChem CID: 12493688

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7309601
• LogD (pH = 7.4): 3.7309601
• Log P: 3.7309601
• Molar Refractivity: 68.2485 cm^3
• Polarizability: 26.174425 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%