2,4,5-trichloro-N-(thiophen-2-ylmethyl)aniline

• ChemBase ID: 29073
• Molecular Formular: C11H8Cl3NS
• Molecular Mass: 292.61192
• Monoisotopic Mass: 290.9443033
• SMILES: c1c(c(cc(c1Cl)Cl)Cl)NCc1sccc1
• Canonical SMILES: Clc1cc(Cl)c(cc1NCc1cccs1)Cl
• InChI: InChI=1S/C11H8Cl3NS/c12-8-4-10(14)11(5-9(8)13)15-6-7-2-1-3-16-7/h1-5,15H,6H2
• InChIKey: HMGMZUKSTRJJSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,5-trichloro-N-(thiophen-2-ylmethyl)aniline
• IUPAC Traditional name: 2,4,5-trichloro-N-(thiophen-2-ylmethyl)aniline
• Synonyms: 2,4,5-Trichloro-N-(2-thienylmethyl)aniline

Database IDs

• MDL Number: MFCD10687710
• PubChem SID: 160992380
• PubChem CID: 28308318

CALCULATED PROPERTIES

• Acid pKa: 16.280052
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.895433
• LogD (pH = 7.4): 4.8955116
• Log P: 4.8955126
• Molar Refractivity: 72.1687 cm^3
• Polarizability: 27.263405 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false