1-(chloromethyl)-2-phenoxybenzene

• ChemBase ID: 236365
• Molecular Formular: C13H11ClO
• Molecular Mass: 218.67884
• Monoisotopic Mass: 218.04984265
• SMILES: c1(Oc2ccccc2)c(CCl)cccc1
• Canonical SMILES: ClCc1ccccc1Oc1ccccc1
• InChI: InChI=1S/C13H11ClO/c14-10-11-6-4-5-9-13(11)15-12-7-2-1-3-8-12/h1-9H,10H2
• InChIKey: VIGILLBRWRDXDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chloromethyl)-2-phenoxybenzene
• IUPAC Traditional name: 1-(chloromethyl)-2-phenoxybenzene
• Synonyms: 1-(chloromethyl)-2-phenoxybenzene

Database IDs

• CAS Number: 5888-53-9
• MDL Number: MFCD00449749
• PubChem SID: 164292275
• PubChem CID: 169302

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.0607753
• LogD (pH = 7.4): 4.0607753
• Log P: 4.0607753
• Molar Refractivity: 62.1657 cm^3
• Polarizability: 24.312468 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 201°C
• Hydrophobicity(logP): 4.802

Product Information

• Purity: 95%