1-(benzyloxy)-4-chlorobenzene

• ChemBase ID: 9917
• Molecular Formular: C13H11ClO
• Molecular Mass: 218.67884
• Monoisotopic Mass: 218.04984265
• SMILES: c1cc(ccc1OCc1ccccc1)Cl
• Canonical SMILES: Clc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C13H11ClO/c14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11/h1-9H,10H2
• InChIKey: OBCBJNFGAMHBTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzyloxy)-4-chlorobenzene
• IUPAC Traditional name: 1-(benzyloxy)-4-chlorobenzene
• Synonyms: 4-Benzyloxychlorobenzene; 1-Benzyloxy-4-chlorobenzene

Database IDs

• CAS Number: 7700-27-8
• MDL Number: MFCD00079702
• PubChem SID: 160973224
• PubChem CID: 139062

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1440926
• LogD (pH = 7.4): 4.1440926
• Log P: 4.1440926
• Molar Refractivity: 61.9386 cm^3
• Polarizability: 24.294743 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72-75°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%