(2,3,6-trichlorophenyl)methanamine hydrochloride

• ChemBase ID: 276675
• Molecular Formular: C7H7Cl4N
• Molecular Mass: 246.94918
• Monoisotopic Mass: 244.93325995
• SMILES: c1(c(c(ccc1Cl)Cl)Cl)CN.Cl
• Canonical SMILES: NCc1c(Cl)ccc(c1Cl)Cl.Cl
• InChI: InChI=1S/C7H6Cl3N.ClH/c8-5-1-2-6(9)7(10)4(5)3-11;/h1-2H,3,11H2;1H
• InChIKey: GKJYGSDDHYSOER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3,6-trichlorophenyl)methanamine hydrochloride
• IUPAC Traditional name: (2,3,6-trichlorophenyl)methanamine hydrochloride
• Synonyms: (2,3,6-trichlorophenyl)methanamine hydrochloride

Database IDs

• MDL Number: MFCD19382269
• PubChem SID: 164332585
• PubChem CID: 54594301

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.052622367
• LogD (pH = 7.4): 1.4684266
• Log P: 2.9111483
• Molar Refractivity: 48.9458 cm^3
• Polarizability: 19.397236 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 269 - 271°C
• Hydrophobicity(logP): 3.113

Product Information

• Purity: 95%