(2-amino-5-chlorophenyl)(phenyl)methanol

• ChemBase ID: 17550
• Molecular Formular: C13H12ClNO
• Molecular Mass: 233.69348
• Monoisotopic Mass: 233.06074169
• SMILES: c1(C(c2ccccc2)O)c(ccc(c1)Cl)N
• Canonical SMILES: Clc1ccc(c(c1)C(c1ccccc1)O)N
• InChI: InChI=1S/C13H12ClNO/c14-10-6-7-12(15)11(8-10)13(16)9-4-2-1-3-5-9/h1-8,13,16H,15H2
• InChIKey: PAHDPXOLONPKTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-amino-5-chlorophenyl)(phenyl)methanol
• IUPAC Traditional name: (2-amino-5-chlorophenyl)(phenyl)methanol
• Synonyms: (2-amino-5-chlorophenyl)(phenyl)methanol; (2-Amino-5-chloro-phenyl)-phenyl-methanol; (2-Amino-5-chlorophenyl)(phenyl)methanol; 2-Amino-5-chlorobenzhydrol

Database IDs

• CAS Number: 7039-50-1
• MDL Number: MFCD01004640
• PubChem SID: 160980857
• PubChem CID: 2769707

CALCULATED PROPERTIES

• Acid pKa: 13.628217
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7646914
• LogD (pH = 7.4): 2.7652476
• Log P: 2.765255
• Molar Refractivity: 66.6619 cm^3
• Polarizability: 25.360687 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C
• Partition Coefficient: 3.248
• Hydrophobicity(logP): 2.168

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%