[3-(aminomethyl)-2,4,5,6-tetrachlorophenyl]methanamine

• ChemBase ID: 10754
• Molecular Formular: C8H8Cl4N2
• Molecular Mass: 273.97452
• Monoisotopic Mass: 271.94415899
• SMILES: c1(c(c(c(c(c1Cl)CN)Cl)CN)Cl)Cl
• Canonical SMILES: NCc1c(Cl)c(CN)c(c(c1Cl)Cl)Cl
• InChI: InChI=1S/C8H8Cl4N2/c9-5-3(1-13)6(10)8(12)7(11)4(5)2-14/h1-2,13-14H2
• InChIKey: DVUBTXDOKVCRID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(aminomethyl)-2,4,5,6-tetrachlorophenyl]methanamine
• IUPAC Traditional name: [3-(aminomethyl)-2,4,5,6-tetrachlorophenyl]methanamine
• Synonyms: 2,4,5,6-Tetrachloro-m-xylylenediamine

Database IDs

• CAS Number: 16969-06-5
• MDL Number: MFCD00025573
• PubChem SID: 160974061
• PubChem CID: 86889

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.0178409
• LogD (pH = 7.4): -0.10906766
• Log P: 2.6409614
• Molar Refractivity: 62.224 cm^3
• Polarizability: 24.732586 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%