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

• ChemBase ID: 91913
• Molecular Formular: C12H8ClNO2S
• Molecular Mass: 265.71542
• Monoisotopic Mass: 264.99642718
• SMILES: n1c(c2ccc3c(c2)CCO3)scc1C(=O)Cl
• Canonical SMILES: ClC(=O)c1csc(n1)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C12H8ClNO2S/c13-11(15)9-6-17-12(14-9)8-1-2-10-7(5-8)3-4-16-10/h1-2,5-6H,3-4H2
• InChIKey: FRELABMUDPYWKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 306936-10-7
• MDL Number: MFCD01571246
• PubChem SID: 162078611
• PubChem CID: 2798551

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1157868
• LogD (pH = 7.4): 3.115789
• Log P: 3.115789
• Molar Refractivity: 76.8835 cm^3
• Polarizability: 25.74233 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125-128°C

Safety Information

• Storage Warning: Irritant