methyl 2-(2-chloroacetamido)-4-phenylthiophene-3-carboxylate

• ChemBase ID: 26891
• Molecular Formular: C14H12ClNO3S
• Molecular Mass: 309.76798
• Monoisotopic Mass: 309.02264193
• SMILES: c1(c(scc1c1ccccc1)NC(=O)CCl)C(=O)OC
• Canonical SMILES: COC(=O)c1c(scc1c1ccccc1)NC(=O)CCl
• InChI: InChI=1S/C14H12ClNO3S/c1-19-14(18)12-10(9-5-3-2-4-6-9)8-20-13(12)16-11(17)7-15/h2-6,8H,7H2,1H3,(H,16,17)
• InChIKey: QVZIDNLJEOTBPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-chloroacetamido)-4-phenylthiophene-3-carboxylate
• IUPAC Traditional name: methyl 2-(2-chloroacetamido)-4-phenylthiophene-3-carboxylate
• Synonyms: Methyl 2-(2-chloroacetamido)-4-phenylthiophene-3-carboxylate; Methyl 2-[(chloroacetyl)amino]-4-phenylthiophene-3-carboxylate

Database IDs

• CAS Number: 356568-66-6
• MDL Number: MFCD01917476
• PubChem SID: 160990198
• PubChem CID: 1536902

CALCULATED PROPERTIES

• Acid pKa: 9.913465
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9954243
• LogD (pH = 7.4): 3.994177
• Log P: 3.9954402
• Molar Refractivity: 79.1014 cm^3
• Polarizability: 31.097815 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107-110°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%