2-[4-(4-aminophenoxy)phenyl]acetonitrile hydrochloride

• ChemBase ID: 263439
• Molecular Formular: C14H13ClN2O
• Molecular Mass: 260.71882
• Monoisotopic Mass: 260.07164073
• SMILES: N#CCc1ccc(Oc2ccc(N)cc2)cc1.Cl
• Canonical SMILES: N#CCc1ccc(cc1)Oc1ccc(cc1)N.Cl
• InChI: InChI=1S/C14H12N2O.ClH/c15-10-9-11-1-5-13(6-2-11)17-14-7-3-12(16)4-8-14;/h1-8H,9,16H2;1H
• InChIKey: UMIWSCJQGUCDRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-aminophenoxy)phenyl]acetonitrile hydrochloride
• IUPAC Traditional name: 2-[4-(4-aminophenoxy)phenyl]acetonitrile hydrochloride
• Synonyms: 2-[4-(4-aminophenoxy)phenyl]acetonitrile hydrochloride

Database IDs

• MDL Number: MFCD13196085
• PubChem SID: 164319349
• PubChem CID: 45792340

CALCULATED PROPERTIES

• Acid pKa: 14.129464
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3142688
• LogD (pH = 7.4): 2.3399663
• Log P: 2.3403041
• Molar Refractivity: 67.2861 cm^3
• Polarizability: 25.322659 Å^3
• Polar Surface Area: 59.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): 2.435

Product Information

• Purity: 95%