2-[(3-chlorophenyl)(2-hydroxyethyl)amino]ethan-1-ol

• ChemBase ID: 34315
• Molecular Formular: C10H14ClNO2
• Molecular Mass: 215.67666
• Monoisotopic Mass: 215.07130637
• SMILES: c1c(cc(cc1)N(CCO)CCO)Cl
• Canonical SMILES: OCCN(c1cccc(c1)Cl)CCO
• InChI: InChI=1S/C10H14ClNO2/c11-9-2-1-3-10(8-9)12(4-6-13)5-7-14/h1-3,8,13-14H,4-7H2
• InChIKey: MVQUJEUCFOGFJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-chlorophenyl)(2-hydroxyethyl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[(3-chlorophenyl)(2-hydroxyethyl)amino]ethanol
• Synonyms: 2-[(3-Chlorophenyl)(2-hydroxyethyl)amino]ethanol; N,N-Bis(2-hydroxyethyl)-3-chloroaniline; 2,2'-((3-Chlorophenyl)azanediyl)diethanol

Database IDs

• CAS Number: 92-00-2
• MDL Number: MFCD00002852
• PubChem SID: 160997622
• PubChem CID: 66688

CALCULATED PROPERTIES

• Acid pKa: 15.2780695
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3051292
• LogD (pH = 7.4): 1.3051304
• Log P: 1.3051304
• Molar Refractivity: 57.876 cm^3
• Polarizability: 21.960709 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 95+%