2-(thiophen-2-yl)pyrimidine-5-carbonyl chloride

• ChemBase ID: 77493
• Molecular Formular: C9H5ClN2OS
• Molecular Mass: 224.6668
• Monoisotopic Mass: 223.98111147
• SMILES: s1cccc1c1ncc(cn1)C(=O)Cl
• Canonical SMILES: ClC(=O)c1cnc(nc1)c1cccs1
• InChI: InChI=1S/C9H5ClN2OS/c10-8(13)6-4-11-9(12-5-6)7-2-1-3-14-7/h1-5H
• InChIKey: LUAIVFGXNDEYFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(thiophen-2-yl)pyrimidine-5-carbonyl chloride
• IUPAC Traditional name: 2-(thiophen-2-yl)pyrimidine-5-carbonyl chloride
• Synonyms: 2-Thien-2-ylpyrimidine-5-carbonyl chloride 95%; 2-thien-2-ylpyrimidine-5-carbonyl chloride

Database IDs

• CAS Number: 946409-25-2
• MDL Number: MFCD09817552
• PubChem SID: 162042365
• PubChem CID: 24229729

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.120459
• LogD (pH = 7.4): 2.1204593
• Log P: 2.1204593
• Molar Refractivity: 66.138 cm^3
• Polarizability: 21.291275 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >150(dec.)°C

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%