4-(3,5-dichlorophenyl)aniline

• ChemBase ID: 75393
• Molecular Formular: C12H9Cl2N
• Molecular Mass: 238.11256
• Monoisotopic Mass: 237.01120465
• SMILES: Nc1ccc(cc1)c1cc(cc(c1)Cl)Cl
• Canonical SMILES: Nc1ccc(cc1)c1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C12H9Cl2N/c13-10-5-9(6-11(14)7-10)8-1-3-12(15)4-2-8/h1-7H,15H2
• InChIKey: IELLSGLWKOTCFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,5-dichlorophenyl)aniline
• IUPAC Traditional name: 4-(3,5-dichlorophenyl)aniline
• Synonyms: 4-(3,5-Dichlorophenyl)aniline

Database IDs

• MDL Number: MFCD06796293
• PubChem SID: 162040311
• PubChem CID: 9964724

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.993675
• LogD (pH = 7.4): 3.999559
• Log P: 3.9996345
• Molar Refractivity: 65.5042 cm^3
• Polarizability: 26.142973 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant