2-methylthiophene-3-carboxamide

• ChemBase ID: 143577
• Molecular Formular: C6H7NOS
• Molecular Mass: 141.19088
• Monoisotopic Mass: 141.02483485
• SMILES: Cc1c(ccs1)C(=O)N
• Canonical SMILES: Cc1sccc1C(=O)N
• InChI: InChI=1S/C6H7NOS/c1-4-5(6(7)8)2-3-9-4/h2-3H,1H3,(H2,7,8)
• InChIKey: ZDEWSZZMQVGWCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylthiophene-3-carboxamide
• IUPAC Traditional name: 2-methylthiophene-3-carboxamide
• Synonyms: 2-Methyl-3-thiophenecarboxamide; 2-Methylthiophene-3-carboxamide; 2-甲基-3-噻吩甲酰胺; 2-甲基噻吩-3-甲酰胺

Database IDs

• CAS Number: 189329-96-2
• MDL Number: MFCD06409271
• PubChem SID: 162237795
• PubChem CID: 21837037

CALCULATED PROPERTIES

• Acid pKa: 14.998171
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2501888
• LogD (pH = 7.4): 1.2501888
• Log P: 1.2501888
• Molar Refractivity: 37.2985 cm^3
• Polarizability: 13.627495 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135-140 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C6H7NOS

DETAILS

Sigma Aldrich - 724262

Packaging
1 g in glass bottle