2-(phenoxymethyl)benzoyl chloride

• ChemBase ID: 92224
• Molecular Formular: C14H11ClO2
• Molecular Mass: 246.68894
• Monoisotopic Mass: 246.04475727
• SMILES: ClC(=O)c1ccccc1COc1ccccc1
• Canonical SMILES: ClC(=O)c1ccccc1COc1ccccc1
• InChI: InChI=1S/C14H11ClO2/c15-14(16)13-9-5-4-6-11(13)10-17-12-7-2-1-3-8-12/h1-9H,10H2
• InChIKey: JEVCFPPYJUBGIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(phenoxymethyl)benzoyl chloride
• IUPAC Traditional name: 2-(phenoxymethyl)benzoyl chloride
• Synonyms: 2-(Phenoxymethyl)benzoyl chloride 97%

Database IDs

• CAS Number: 21733-94-8
• MDL Number: MFCD08690309
• PubChem SID: 162078922
• PubChem CID: 15679042

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: 26.175068 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49-51.5°C

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive