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

• ChemBase ID: 804651
• Molecular Formular: C9H12ClNO
• Molecular Mass: 185.65068
• Monoisotopic Mass: 185.06074169
• SMILES: C(C(C)(O)c1ccc(cc1)Cl)N
• Canonical SMILES: NCC(c1ccc(cc1)Cl)(O)C
• InChI: InChI=1S/C9H12ClNO/c1-9(12,6-11)7-2-4-8(10)5-3-7/h2-5,12H,6,11H2,1H3
• InChIKey: HQYNVCFWWOMLMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-2-(4-chlorophenyl)propan-2-ol
• IUPAC Traditional name: 1-amino-2-(4-chlorophenyl)propan-2-ol
• Synonyms: 1-AMINO-2-(4-CHLORO-PHENYL)-PROPAN-2-OL

Database IDs

• CAS Number: 802565-41-9

CALCULATED PROPERTIES

• Acid pKa: 13.929776
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5904588
• LogD (pH = 7.4): -0.40451083
• Log P: 1.3533007
• Molar Refractivity: 49.9369 cm^3
• Polarizability: 19.85276 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%