3-(3,4-dichlorophenyl)aniline

• ChemBase ID: 261386
• Molecular Formular: C12H9Cl2N
• Molecular Mass: 238.11256
• Monoisotopic Mass: 237.01120465
• SMILES: c1(cc(c(cc1)Cl)Cl)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C12H9Cl2N/c13-11-5-4-9(7-12(11)14)8-2-1-3-10(15)6-8/h1-7H,15H2
• InChIKey: QAIPUZXPASEOTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dichlorophenyl)aniline
• IUPAC Traditional name: 3-(3,4-dichlorophenyl)aniline
• Synonyms: 3-(3,4-dichlorophenyl)aniline

Database IDs

• MDL Number: MFCD09042296
• PubChem SID: 164317296
• PubChem CID: 16768663

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.9917383
• LogD (pH = 7.4): 3.9995344
• Log P: 3.9996345
• Molar Refractivity: 65.5042 cm^3
• Polarizability: 26.173916 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): 4.185

Product Information

• Purity: 95%