2-(2-amino-6-chlorophenyl)ethan-1-ol

• ChemBase ID: 55961
• Molecular Formular: C8H10ClNO
• Molecular Mass: 171.6241
• Monoisotopic Mass: 171.04509163
• SMILES: c1(c(N)cccc1Cl)CCO
• Canonical SMILES: OCCc1c(N)cccc1Cl
• InChI: InChI=1S/C8H10ClNO/c9-7-2-1-3-8(10)6(7)4-5-11/h1-3,11H,4-5,10H2
• InChIKey: PVBOKNRVNJCKRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-6-chlorophenyl)ethan-1-ol
• IUPAC Traditional name: 2-(2-amino-6-chlorophenyl)ethanol
• Synonyms: 2-(2-Amino-6-chlorophenyl)ethanol; 2-(2-amino-6-chlorophenyl)ethan-1-ol

Database IDs

• CAS Number: 100376-53-2
• MDL Number: MFCD00239021
• PubChem SID: 162060724
• PubChem CID: 713100

CALCULATED PROPERTIES

• Acid pKa: 15.816901
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2673525
• LogD (pH = 7.4): 1.2696466
• Log P: 1.269676
• Molar Refractivity: 47.1341 cm^3
• Polarizability: 17.567568 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: TECH