3,5-dichloro-N-(thiophen-2-ylmethyl)aniline

• ChemBase ID: 28909
• Molecular Formular: C11H9Cl2NS
• Molecular Mass: 258.16686
• Monoisotopic Mass: 256.98327565
• SMILES: s1c(ccc1)CNc1cc(cc(c1)Cl)Cl
• Canonical SMILES: Clc1cc(NCc2cccs2)cc(c1)Cl
• InChI: InChI=1S/C11H9Cl2NS/c12-8-4-9(13)6-10(5-8)14-7-11-2-1-3-15-11/h1-6,14H,7H2
• InChIKey: FWBJNOYDTKPJRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-N-(thiophen-2-ylmethyl)aniline
• IUPAC Traditional name: 3,5-dichloro-N-(thiophen-2-ylmethyl)aniline
• Synonyms: 3,5-Dichloro-N-(2-thienylmethyl)aniline

Database IDs

• MDL Number: MFCD07579085
• PubChem SID: 160992216
• PubChem CID: 913712

CALCULATED PROPERTIES

• Acid pKa: 18.732628
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.290958
• LogD (pH = 7.4): 4.2914615
• Log P: 4.2914677
• Molar Refractivity: 67.3639 cm^3
• Polarizability: 25.317032 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