2-(3-chlorophenoxy)propan-1-amine

• ChemBase ID: 808786
• Molecular Formular: C9H12ClNO
• Molecular Mass: 185.65068
• Monoisotopic Mass: 185.06074169
• SMILES: NCC(C)Oc1cc(ccc1)Cl
• Canonical SMILES: NCC(Oc1cccc(c1)Cl)C
• InChI: InChI=1S/C9H12ClNO/c1-7(6-11)12-9-4-2-3-8(10)5-9/h2-5,7H,6,11H2,1H3
• InChIKey: OQUPPUVKQSGOEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorophenoxy)propan-1-amine
• IUPAC Traditional name: 2-(3-chlorophenoxy)propan-1-amine
• Synonyms: 2-(3-CHLORO-PHENOXY)-PROPYLAMINE

Database IDs

• CAS Number: 6440-95-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.92894137
• LogD (pH = 7.4): 0.14180677
• Log P: 2.0392106
• Molar Refractivity: 49.6946 cm^3
• Polarizability: 19.919252 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%