4-[(4-chlorophenyl)methoxy]aniline

• ChemBase ID: 118639
• Molecular Formular: C13H12ClNO
• Molecular Mass: 233.69348
• Monoisotopic Mass: 233.06074169
• SMILES: O(c1ccc(N)cc1)Cc1ccc(Cl)cc1
• Canonical SMILES: Nc1ccc(cc1)OCc1ccc(cc1)Cl
• InChI: InChI=1S/C13H12ClNO/c14-11-3-1-10(2-4-11)9-16-13-7-5-12(15)6-8-13/h1-8H,9,15H2
• InChIKey: ISKGMPXNIRIOQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-chlorophenyl)methoxy]aniline
• IUPAC Traditional name: 4-[(4-chlorophenyl)methoxy]aniline
• Synonyms: 4-(4-Chloro-benzyloxy)-phenylamine

Database IDs

• CAS Number: 34762-56-6
• MDL Number: MFCD02089382
• PubChem SID: 162102619
• PubChem CID: 730986

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.203512
• LogD (pH = 7.4): 3.3135638
• Log P: 3.3151665
• Molar Refractivity: 66.639 cm^3
• Polarizability: 25.434206 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.57

Product Information

• Purity: 93%