4-(4-chlorophenyl)oxan-4-amine

• ChemBase ID: 267326
• Molecular Formular: C11H14ClNO
• Molecular Mass: 211.68796
• Monoisotopic Mass: 211.07639175
• SMILES: C1(c2ccc(cc2)Cl)(N)CCOCC1
• Canonical SMILES: NC1(CCOCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C11H14ClNO/c12-10-3-1-9(2-4-10)11(13)5-7-14-8-6-11/h1-4H,5-8,13H2
• InChIKey: IQQJXGCJVZABIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)oxan-4-amine
• IUPAC Traditional name: 4-(4-chlorophenyl)oxan-4-amine
• Synonyms: 4-(4-chlorophenyl)oxan-4-amine

Database IDs

• MDL Number: MFCD09904027
• PubChem SID: 164323236
• PubChem CID: 24273947

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4248503
• LogD (pH = 7.4): -0.76577353
• Log P: 1.5880138
• Molar Refractivity: 57.7013 cm^3
• Polarizability: 22.880846 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50 - 52°C
• Hydrophobicity(logP): 1.429

Product Information

• Purity: 95%; 98%