2-{[(2-chlorophenyl)amino]methyl}phenol

• ChemBase ID: 232324
• Molecular Formular: C13H12ClNO
• Molecular Mass: 233.69348
• Monoisotopic Mass: 233.06074169
• SMILES: N(Cc1c(O)cccc1)c1c(Cl)cccc1
• Canonical SMILES: Oc1ccccc1CNc1ccccc1Cl
• InChI: InChI=1S/C13H12ClNO/c14-11-6-2-3-7-12(11)15-9-10-5-1-4-8-13(10)16/h1-8,15-16H,9H2
• InChIKey: JICVFOZMJQFGKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-chlorophenyl)amino]methyl}phenol
• IUPAC Traditional name: 2-{[(2-chlorophenyl)amino]methyl}phenol
• Synonyms: 2-[(2-Chloro-phenylamino)-methyl]-phenol

Database IDs

• CAS Number: 7166-37-2
• MDL Number: MFCD02600655
• PubChem SID: 164288234
• PubChem CID: 2393508

CALCULATED PROPERTIES

• Acid pKa: 9.230762
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.4702787
• LogD (pH = 7.4): 3.4646418
• Log P: 3.4709764
• Molar Refractivity: 67.6501 cm^3
• Polarizability: 25.368616 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.387

Product Information

• Purity: 95%