2-amino-1-(3-chlorophenyl)ethan-1-ol

• ChemBase ID: 257212
• Molecular Formular: C8H10ClNO
• Molecular Mass: 171.6241
• Monoisotopic Mass: 171.04509163
• SMILES: c1(cc(Cl)ccc1)C(O)CN
• Canonical SMILES: NCC(c1cccc(c1)Cl)O
• InChI: InChI=1S/C8H10ClNO/c9-7-3-1-2-6(4-7)8(11)5-10/h1-4,8,11H,5,10H2
• InChIKey: STJIXOUDTUPEEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(3-chlorophenyl)ethan-1-ol
• IUPAC Traditional name: 2-amino-1-(3-chlorophenyl)ethanol
• Synonyms: 2-amino-1-(3-chlorophenyl)ethanol

Database IDs

• CAS Number: 53360-89-7
• MDL Number: MFCD03428529
• PubChem SID: 164313122
• PubChem CID: 3751601

CALCULATED PROPERTIES

• Acid pKa: 14.040667
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.8574386
• LogD (pH = 7.4): -0.6210592
• Log P: 1.072724
• Molar Refractivity: 45.2987 cm^3
• Polarizability: 18.015009 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.988

Product Information

• Purity: 95%