3-(4-amino-2-chlorophenoxymethyl)benzonitrile

• ChemBase ID: 269653
• Molecular Formular: C14H11ClN2O
• Molecular Mass: 258.70294
• Monoisotopic Mass: 258.05599066
• SMILES: N#Cc1cc(COc2c(cc(N)cc2)Cl)ccc1
• Canonical SMILES: N#Cc1cccc(c1)COc1ccc(cc1Cl)N
• InChI: InChI=1S/C14H11ClN2O/c15-13-7-12(17)4-5-14(13)18-9-11-3-1-2-10(6-11)8-16/h1-7H,9,17H2
• InChIKey: BSGKTALOSUPRCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-amino-2-chlorophenoxymethyl)benzonitrile
• IUPAC Traditional name: 3-(4-amino-2-chlorophenoxymethyl)benzonitrile
• Synonyms: 3-(4-amino-2-chlorophenoxymethyl)benzonitrile

Database IDs

• MDL Number: MFCD09932757
• PubChem SID: 164325563
• PubChem CID: 24694287

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.151514
• LogD (pH = 7.4): 3.171008
• Log P: 3.1712625
• Molar Refractivity: 72.3606 cm^3
• Polarizability: 27.288013 Å^3
• Polar Surface Area: 59.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114°C
• Hydrophobicity(logP): 2.899

Product Information

• Purity: 95%