3,4-dichloro(1,2,3,4,5,6-13C6)aniline

• ChemBase ID: 167027
• Molecular Formular: C6H5Cl2N
• Molecular Mass: 167.97252903
• Monoisotopic Mass: 167.00003355
• SMILES: [13cH]1[13c]([13c]([13cH][13c]([13cH]1)N)Cl)Cl
• Canonical SMILES: N[13c]1[13cH][13cH][13c]([13c]([13cH]1)Cl)Cl
• InChI: InChI=1S/C6H5Cl2N/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2/i1+1,2+1,3+1,4+1,5+1,6+1
• InChIKey: SDYWXFYBZPNOFX-IDEBNGHGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dichloro(1,2,3,4,5,6-^1^3C₆)aniline
• IUPAC Traditional name: 3,4-dichloro(1,2,3,4,5,6-^1^3C₆)aniline
• Synonyms: 3,4-Dichlorophenylamine-13C6; 4,5-Dichloroaniline-13C6; 4-Amino-1,2-dichlorobenzene-13C6; DCA-13C6; LY 004892-13C6; NSC 247-13C6; m,p-Dichloroaniline-13C6; 3,4-Dichloroaniline-13C6; 3,4-Dichlorobenzenamine-1,2,3,4,5,6-13C6

Database IDs

• CAS Number: 89059-40-5
• PubChem SID: 162261160
• PubChem CID: 12999061

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3515804
• LogD (pH = 7.4): 2.3523989
• Log P: 2.3524091
• Molar Refractivity: 40.368 cm^3
• Polarizability: 15.256393 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D431802

An intermediate in the synthesis of (13C6)N-(3,4-dichlorophenyl)-2,2-dimethylpropanamide.

REFERENCES

• Rosevear, J., et al.: Aust. J. Chem., 38, 723 (1985)
• Lawrie, K.W. M., et al.: J. Labelled Comp. Radiopharmaceut., 50, 504 (1985)