1,3-thiazole-5-carbonitrile

• ChemBase ID: 67250
• Molecular Formular: C4H2N2S
• Molecular Mass: 110.13708
• Monoisotopic Mass: 109.99386907
• SMILES: s1cncc1C#N
• Canonical SMILES: c1ncsc1C#N
• InChI: InChI=1S/C4H2N2S/c5-1-4-2-6-3-7-4/h2-3H
• InChIKey: XWXPRCDFFCVMNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-thiazole-5-carbonitrile
• IUPAC Traditional name: 1,3-thiazole-5-carbonitrile
• Synonyms: 1,3-thiazole-5-carbonitrile; 5-Cyanothiazole

Database IDs

• CAS Number: 25742-12-5
• MDL Number: MFCD06797206
• PubChem SID: 162032986
• PubChem CID: 21624949

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6205729
• LogD (pH = 7.4): 0.6205742
• Log P: 0.6205742
• Molar Refractivity: 26.7721 cm^3
• Polarizability: 10.005291 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51 - 53°C
• Hydrophobicity(logP): 0.085

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%