2,6-dichloro-3-methylaniline

• ChemBase ID: 75776
• Molecular Formular: C7H7Cl2N
• Molecular Mass: 176.04318
• Monoisotopic Mass: 174.99555459
• SMILES: Nc1c(ccc(c1Cl)C)Cl
• Canonical SMILES: Clc1ccc(c(c1N)Cl)C
• InChI: InChI=1S/C7H7Cl2N/c1-4-2-3-5(8)7(10)6(4)9/h2-3H,10H2,1H3
• InChIKey: AYVZXDFCFQSWJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-3-methylaniline
• IUPAC Traditional name: 2,6-dichloro-3-methylaniline
• Synonyms: 2,6-Dichloro-3-methyl-benzenamine; 3-Amino-2,4-dichlorotoluene; 2,6-Dichloro-3-methylaniline

Database IDs

• CAS Number: 64063-37-2
• MDL Number: MFCD00007676
• PubChem SID: 162040694
• PubChem CID: 116529

CALCULATED PROPERTIES

• Acid pKa: 18.073015
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8657742
• LogD (pH = 7.4): 2.86583
• Log P: 2.8658307
• Molar Refractivity: 45.4092 cm^3
• Polarizability: 16.997608 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37-39°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 97%

DETAILS

Toronto Research Chemicals - D435330

Reagent used in the synthesis of Meclofenamic Acid

REFERENCES

• Serra, J., et al.: Chem. Res. Toxicol., 14, 1535 (2001)
• Federici, E., et al.: App. Microbiol. Biotechnol., 77, 203 (2001)
• Kovala-Demertzi, D., et al.: J. Inorg. Biochem., 103, 738 (2001)