4-methyl-1,3-thiazole-2-carbonitrile

• ChemBase ID: 140840
• Molecular Formular: C5H4N2S
• Molecular Mass: 124.16366
• Monoisotopic Mass: 124.00951914
• SMILES: Cc1csc(n1)C#N
• Canonical SMILES: Cc1csc(n1)C#N
• InChI: InChI=1S/C5H4N2S/c1-4-3-8-5(2-6)7-4/h3H,1H3
• InChIKey: ZLJOKRUAKFPDRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1,3-thiazole-2-carbonitrile
• IUPAC Traditional name: 4-methyl-1,3-thiazole-2-carbonitrile
• Synonyms: 4-Methylthiazole-2-carbonitrile; 4-甲基噻唑-2-甲腈

Database IDs

• CAS Number: 100516-98-1
• MDL Number: MFCD08276856
• PubChem SID: 162235078; 24884679
• PubChem CID: 16218153

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.99704987
• LogD (pH = 7.4): 0.99704987
• Log P: 0.99704987
• Molar Refractivity: 31.0567 cm^3
• Polarizability: 11.752156 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34-39 °C
• Flash Point: 206.6 °F; 97 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C5H4N2S

DETAILS

Sigma Aldrich - 664103

Packaging
1, 5 g in glass bottle