1-amino-3-(4-chlorophenoxy)propan-2-ol

• ChemBase ID: 30945
• Molecular Formular: C9H12ClNO2
• Molecular Mass: 201.65008
• Monoisotopic Mass: 201.05565631
• SMILES: O(c1ccc(Cl)cc1)CC(O)CN
• Canonical SMILES: NCC(COc1ccc(cc1)Cl)O
• InChI: InChI=1S/C9H12ClNO2/c10-7-1-3-9(4-2-7)13-6-8(12)5-11/h1-4,8,12H,5-6,11H2
• InChIKey: WCTVXSRNGUMJKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3-(4-chlorophenoxy)propan-2-ol
• IUPAC Traditional name: 1-amino-3-(4-chlorophenoxy)propan-2-ol
• Synonyms: 1-Amino-3-(4-chloro-phenoxy)-propan-2-ol

Database IDs

• CAS Number: 5215-07-6
• MDL Number: MFCD04426760
• PubChem SID: 160994252
• PubChem CID: 2770882

CALCULATED PROPERTIES

• Acid pKa: 14.095948
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9751604
• LogD (pH = 7.4): -0.90056986
• Log P: 0.99230045
• Molar Refractivity: 51.2383 cm^3
• Polarizability: 20.550236 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.965

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%