3-(3-aminophenyl)aniline dihydrochloride

• ChemBase ID: 34283
• Molecular Formular: C12H14Cl2N2
• Molecular Mass: 257.15896
• Monoisotopic Mass: 256.05340382
• SMILES: c1(cccc(c1)c1cc(ccc1)N)N.Cl.Cl
• Canonical SMILES: Nc1cccc(c1)c1cccc(c1)N.Cl.Cl
• InChI: InChI=1S/C12H12N2.2ClH/c13-11-5-1-3-9(7-11)10-4-2-6-12(14)8-10;;/h1-8H,13-14H2;2*1H
• InChIKey: SRGJSDCRERCLMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-aminophenyl)aniline dihydrochloride
• IUPAC Traditional name: m-benzidine dihydrochloride
• Synonyms: 1,1'-Biphenyl-3,3'-diamine dihydrochloride

Database IDs

• CAS Number: 2050-89-7
• MDL Number: MFCD00453924
• PubChem SID: 160997590
• PubChem CID: 24721437

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9074419
• LogD (pH = 7.4): 1.9618905
• Log P: 1.9626193
• Molar Refractivity: 60.595 cm^3
• Polarizability: 23.680346 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false