ethyl 4-(3-bromophenyl)-1,3-thiazole-2-carboxylate

• ChemBase ID: 54713
• Molecular Formular: C12H10BrNO2S
• Molecular Mass: 312.1823
• Monoisotopic Mass: 310.96156157
• SMILES: n1c(scc1c1cc(Br)ccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1scc(n1)c1cccc(c1)Br
• InChI: InChI=1S/C12H10BrNO2S/c1-2-16-12(15)11-14-10(7-17-11)8-4-3-5-9(13)6-8/h3-7H,2H2,1H3
• InChIKey: NQWDLNQDIXUKNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(3-bromophenyl)-1,3-thiazole-2-carboxylate
• IUPAC Traditional name: ethyl 4-(3-bromophenyl)-1,3-thiazole-2-carboxylate
• Synonyms: 4-(3-Bromophenyl)-2-(ethoxycarbonyl)-1,3-thiazole; Ethyl 4-(3-bromophenyl)-1,3-thiazole-2-carboxylate 95+%; Ethyl 4-(3-bromophenyl)-1,3-thiazole-2-carboxylate

Database IDs

• CAS Number: 871673-11-9
• MDL Number: MFCD06797357
• PubChem SID: 162059476
• PubChem CID: 8098247

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9716966
• LogD (pH = 7.4): 3.9716966
• Log P: 3.9716966
• Molar Refractivity: 69.9045 cm^3
• Polarizability: 28.124853 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100 °C; 98-100°C

Safety Information

• Storage Warning: Harmful/Light Sensitive/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%