[5-chloro-2-(methylamino)phenyl]methanol

• ChemBase ID: 75673
• Molecular Formular: C8H10ClNO
• Molecular Mass: 171.6241
• Monoisotopic Mass: 171.04509163
• SMILES: Clc1ccc(c(c1)CO)NC
• Canonical SMILES: OCc1cc(Cl)ccc1NC
• InChI: InChI=1S/C8H10ClNO/c1-10-8-3-2-7(9)4-6(8)5-11/h2-4,10-11H,5H2,1H3
• InChIKey: PGGLZXOZUUVRJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-chloro-2-(methylamino)phenyl]methanol
• IUPAC Traditional name: [5-chloro-2-(methylamino)phenyl]methanol
• Synonyms: (5-Chloro-2-(methylamino)phenyl)methanol; 4-Chloro-2-(hydroxymethyl)-N-methylaniline; 5-Chloro-2-(methylamino)benzyl alcohol

Database IDs

• CAS Number: 951883-91-3
• MDL Number: MFCD09800851
• PubChem SID: 162040591
• PubChem CID: 21307300

CALCULATED PROPERTIES

• Acid pKa: 14.84577
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2794005
• LogD (pH = 7.4): 1.2826769
• Log P: 1.2827189
• Molar Refractivity: 47.8725 cm^3
• Polarizability: 17.625952 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%