2-amino-1-(4-chlorophenyl)ethan-1-ol

• ChemBase ID: 39905
• Molecular Formular: C8H10ClNO
• Molecular Mass: 171.6241
• Monoisotopic Mass: 171.04509163
• SMILES: c1(ccc(cc1)Cl)C(O)CN
• Canonical SMILES: NCC(c1ccc(cc1)Cl)O
• InChI: InChI=1S/C8H10ClNO/c9-7-3-1-6(2-4-7)8(11)5-10/h1-4,8,11H,5,10H2
• InChIKey: QPHAZZJNYDEVHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(4-chlorophenyl)ethan-1-ol
• IUPAC Traditional name: 2-amino-1-(4-chlorophenyl)ethanol
• Synonyms: 2-Amino-1-(4-chlorophenyl)-1-ethanol; 2-Amino-1-(4-chlorophenyl)ethan-1-ol; 4-Chloro-beta-hydroxyphenethylamine 95%; 2-amino-1-(4-chlorophenyl)ethanol

Database IDs

• CAS Number: 41870-82-0
• MDL Number: MFCD06797373
• PubChem SID: 161003212
• PubChem CID: 412434

CALCULATED PROPERTIES

• Acid pKa: 14.085985
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.8604277
• LogD (pH = 7.4): -0.6344835
• Log P: 1.072724
• Molar Refractivity: 45.2987 cm^3
• Polarizability: 18.014194 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 96 °C; 93-96°C; 97 - 99°C
• Hydrophobicity(logP): 0.988

Safety Information

• Storage Condition: Store under N2
• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%