2-amino-4-(3,4-dichlorophenyl)thiophene-3-carbonitrile

• ChemBase ID: 26684
• Molecular Formular: C11H6Cl2N2S
• Molecular Mass: 269.14974
• Monoisotopic Mass: 267.96287456
• SMILES: c1(c(csc1N)c1cc(c(cc1)Cl)Cl)C#N
• Canonical SMILES: N#Cc1c(N)scc1c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C11H6Cl2N2S/c12-9-2-1-6(3-10(9)13)8-5-16-11(15)7(8)4-14/h1-3,5H,15H2
• InChIKey: CXXWMPXGROYWLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(3,4-dichlorophenyl)thiophene-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(3,4-dichlorophenyl)thiophene-3-carbonitrile
• Synonyms: 2-Amino-4-(3,4-dichlorophenyl)thiophene-3-carbonitrile

Database IDs

• CAS Number: 861407-95-6
• MDL Number: MFCD02854972
• PubChem SID: 160989991
• PubChem CID: 3864035

CALCULATED PROPERTIES

• Acid pKa: 19.236849
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8021686
• LogD (pH = 7.4): 3.8021686
• Log P: 3.8021686
• Molar Refractivity: 67.4915 cm^3
• Polarizability: 26.672943 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false