2-{[(2-chlorophenyl)methyl]amino}ethan-1-ol

• ChemBase ID: 18408
• Molecular Formular: C9H12ClNO
• Molecular Mass: 185.65068
• Monoisotopic Mass: 185.06074169
• SMILES: c1(c(Cl)cccc1)CNCCO
• Canonical SMILES: OCCNCc1ccccc1Cl
• InChI: InChI=1S/C9H12ClNO/c10-9-4-2-1-3-8(9)7-11-5-6-12/h1-4,11-12H,5-7H2
• InChIKey: SBTVFWBGEIPFDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-chlorophenyl)methyl]amino}ethan-1-ol
• IUPAC Traditional name: 2-{[(2-chlorophenyl)methyl]amino}ethanol
• Synonyms: 2-(2-Chloro-benzylamino)-ethanol; 2-[(2-chlorobenzyl)amino]ethanol

Database IDs

• CAS Number: 64834-58-8
• MDL Number: MFCD05863670
• PubChem SID: 160981715
• PubChem CID: 3561549

CALCULATED PROPERTIES

• Acid pKa: 15.6016245
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.2851373
• LogD (pH = 7.4): 0.415825
• Log P: 1.4455373
• Molar Refractivity: 50.4031 cm^3
• Polarizability: 19.860065 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false