3-amino-3-(3,4-dichlorophenyl)propan-1-ol

• ChemBase ID: 813372
• Molecular Formular: C9H11Cl2NO
• Molecular Mass: 220.09574
• Monoisotopic Mass: 219.02176934
• SMILES: C(CC(c1cc(c(cc1)Cl)Cl)N)O
• Canonical SMILES: OCCC(c1ccc(c(c1)Cl)Cl)N
• InChI: InChI=1S/C9H11Cl2NO/c10-7-2-1-6(5-8(7)11)9(12)3-4-13/h1-2,5,9,13H,3-4,12H2
• InChIKey: CFNAMLAVUTUGPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-(3,4-dichlorophenyl)propan-1-ol
• IUPAC Traditional name: 3-amino-3-(3,4-dichlorophenyl)propan-1-ol
• Synonyms: 3-AMINO-3-(3,4-DICHLORO-PHENYL)-PROPAN-1-OL

Database IDs

• CAS Number: 147611-61-8

CALCULATED PROPERTIES

• Acid pKa: 15.912956
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.2184505
• LogD (pH = 7.4): -0.08170314
• Log P: 1.7367284
• Molar Refractivity: 54.9689 cm^3
• Polarizability: 21.783895 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%