2-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-1,3-thiazole-5-carbonyl chloride

• ChemBase ID: 91912
• Molecular Formular: C13H10ClNO2S
• Molecular Mass: 279.742
• Monoisotopic Mass: 279.01207725
• SMILES: O1c2c(cc(cc2)c2nc(c(s2)C(=O)Cl)C)CC1
• Canonical SMILES: ClC(=O)c1sc(nc1C)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C13H10ClNO2S/c1-7-11(12(14)16)18-13(15-7)9-2-3-10-8(6-9)4-5-17-10/h2-3,6H,4-5H2,1H3
• InChIKey: RVSZVNBHVILSTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-1,3-thiazole-5-carbonyl chloride
• IUPAC Traditional name: 2-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-1,3-thiazole-5-carbonyl chloride
• Synonyms: 5-[5-(Chlorocarbonyl)-4-methyl-1,3-thiazol-2-yl]-2,3-dihydrobenzo[b]furan; 2-(2,3-Dihydrobenzo[b]furan-5-yl)-4-methyl-1,3-thiazole-5-carbonyl chloride 95%

Database IDs

• CAS Number: 306936-09-4
• MDL Number: MFCD01313843
• PubChem SID: 162078610
• PubChem CID: 2736120

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9937427
• LogD (pH = 7.4): 2.9937482
• Log P: 2.9937482
• Molar Refractivity: 81.6311 cm^3
• Polarizability: 27.495602 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158-159°C

Safety Information

• Storage Warning: Irritant