3-(phenoxymethyl)benzoyl chloride

• ChemBase ID: 101448
• Molecular Formular: C14H11ClO2
• Molecular Mass: 246.68894
• Monoisotopic Mass: 246.04475727
• SMILES: C(=O)(c1cc(COc2ccccc2)ccc1)Cl
• Canonical SMILES: ClC(=O)c1cccc(c1)COc1ccccc1
• InChI: InChI=1S/C14H11ClO2/c15-14(16)12-6-4-5-11(9-12)10-17-13-7-2-1-3-8-13/h1-9H,10H2
• InChIKey: SLHJSNXMTGDBFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(phenoxymethyl)benzoyl chloride
• IUPAC Traditional name: 3-(phenoxymethyl)benzoyl chloride
• Synonyms: 3-(phenoxymethyl)benzoyl chloride

Database IDs

• CAS Number: 910037-22-8
• MDL Number: MFCD09025912
• PubChem SID: 162087952
• PubChem CID: 18525912

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: 26.1745 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%