dichloro-1,2-thiazole-4-carbonitrile

• ChemBase ID: 258847
• Molecular Formular: C4Cl2N2S
• Molecular Mass: 179.0272
• Monoisotopic Mass: 177.91592437
• SMILES: c1(c(snc1Cl)Cl)C#N
• Canonical SMILES: N#Cc1c(Cl)nsc1Cl
• InChI: InChI=1S/C4Cl2N2S/c5-3-2(1-7)4(6)9-8-3
• InChIKey: RUNARDFVMLWILC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dichloro-1,2-thiazole-4-carbonitrile
• IUPAC Traditional name: dichloro-1,2-thiazole-4-carbonitrile
• Synonyms: 3,5-dichloro-1,2-thiazole-4-carbonitrile; 3,5-Dichloroisothiazole-4-carbonitrile

Database IDs

• CAS Number: 2120-82-3
• MDL Number: MFCD00227538
• PubChem SID: 164314757
• PubChem CID: 305706

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3932178
• LogD (pH = 7.4): 2.393218
• Log P: 2.393218
• Molar Refractivity: 37.5514 cm^3
• Polarizability: 14.124092 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Hydrophobicity(logP): 1.634

Product Information

• Purity: 95%; 95+%