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

• ChemBase ID: 76386
• Molecular Formular: C8H11Cl2NO
• Molecular Mass: 208.08504
• Monoisotopic Mass: 207.02176934
• SMILES: Clc1c(cccc1)C(O)CN.Cl
• Canonical SMILES: NCC(c1ccccc1Cl)O.Cl
• InChI: InChI=1S/C8H10ClNO.ClH/c9-7-4-2-1-3-6(7)8(11)5-10;/h1-4,8,11H,5,10H2;1H
• InChIKey: VYTIVJJQSYZVAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(2-chlorophenyl)ethan-1-ol hydrochloride
• IUPAC Traditional name: 2-amino-1-(2-chlorophenyl)ethanol hydrochloride
• Synonyms: 2-amino-1-(2-chlorophenyl)ethan-1-ol hydrochloride; 2-Amino-1-(2-chlorophenyl)ethan-1-ol hydrochloride; 2-Chloro-beta-hydroxyphenethylamine hydrochloride; alpha-(Aminomethyl)-2-chlorobenzyl alcohol hydrochloride

Database IDs

• CAS Number: 40570-86-3
• MDL Number: MFCD03840180
• PubChem SID: 162041291
• PubChem CID: 17749882

CALCULATED PROPERTIES

• Acid pKa: 13.913064
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.8458359
• LogD (pH = 7.4): -0.5719256
• Log P: 1.072724
• Molar Refractivity: 45.2987 cm^3
• Polarizability: 18.02068 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

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 95%