3,5-dichloro-4-methylaniline

• ChemBase ID: 70700
• Molecular Formular: C7H7Cl2N
• Molecular Mass: 176.04318
• Monoisotopic Mass: 174.99555459
• SMILES: Nc1cc(c(c(c1)Cl)C)Cl
• Canonical SMILES: Nc1cc(Cl)c(c(c1)Cl)C
• InChI: InChI=1S/C7H7Cl2N/c1-4-6(8)2-5(10)3-7(4)9/h2-3H,10H2,1H3
• InChIKey: GTEUMCIATAHZFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-4-methylaniline
• IUPAC Traditional name: 3,5-dichloro-4-methylaniline
• Synonyms: 3,5-Dichloro-4-methylaniline

Database IDs

• CAS Number: 54730-35-7
• MDL Number: MFCD00266300
• PubChem SID: 162036413
• PubChem CID: 641154

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8636448
• LogD (pH = 7.4): 2.865803
• Log P: 2.8658307
• Molar Refractivity: 45.4092 cm^3
• Polarizability: 16.994902 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 57°C
• Hydrophobicity(logP): 3.218

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%