dichloro-1,3-thiazole-5-carbonitrile

• ChemBase ID: 66677
• Molecular Formular: C4Cl2N2S
• Molecular Mass: 179.0272
• Monoisotopic Mass: 177.91592437
• SMILES: s1c(nc(c1C#N)Cl)Cl
• Canonical SMILES: N#Cc1sc(nc1Cl)Cl
• InChI: InChI=1S/C4Cl2N2S/c5-3-2(1-7)9-4(6)8-3
• InChIKey: HXWDCGDBOAECIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 82554-18-5
• MDL Number: MFCD08669569
• PubChem SID: 162032414
• PubChem CID: 15576359

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3588104
• LogD (pH = 7.4): 2.3588104
• Log P: 2.3588104
• Molar Refractivity: 37.6641 cm^3
• Polarizability: 14.149012 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%