[3-chloro-5-(methylamino)phenyl]methanol

• ChemBase ID: 245131
• Molecular Formular: C8H10ClNO
• Molecular Mass: 171.6241
• Monoisotopic Mass: 171.04509163
• SMILES: c1c(cc(cc1Cl)CO)NC
• Canonical SMILES: OCc1cc(NC)cc(c1)Cl
• InChI: InChI=1S/C8H10ClNO/c1-10-8-3-6(5-11)2-7(9)4-8/h2-4,10-11H,5H2,1H3
• InChIKey: UKMOSTVWMFPICF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-chloro-5-(methylamino)phenyl]methanol
• IUPAC Traditional name: [3-chloro-5-(methylamino)phenyl]methanol
• Synonyms: [3-chloro-5-(methylamino)phenyl]methanol

Database IDs

• MDL Number: MFCD20686497
• PubChem SID: 164301041
• PubChem CID: 59817819

CALCULATED PROPERTIES

• Acid pKa: 14.99495
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2694985
• LogD (pH = 7.4): 1.2825499
• Log P: 1.2827189
• Molar Refractivity: 47.8725 cm^3
• Polarizability: 17.637796 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): 1.618

Product Information

• Purity: 95%