methyl 4-[4-(chloromethyl)-1,3-thiazol-2-yl]benzoate

• ChemBase ID: 266241
• Molecular Formular: C12H10ClNO2S
• Molecular Mass: 267.7313
• Monoisotopic Mass: 267.01207725
• SMILES: n1c(scc1CCl)c1ccc(C(=O)OC)cc1
• Canonical SMILES: ClCc1csc(n1)c1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C12H10ClNO2S/c1-16-12(15)9-4-2-8(3-5-9)11-14-10(6-13)7-17-11/h2-5,7H,6H2,1H3
• InChIKey: HSIQBQCTBQYWJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[4-(chloromethyl)-1,3-thiazol-2-yl]benzoate
• IUPAC Traditional name: methyl 4-[4-(chloromethyl)-1,3-thiazol-2-yl]benzoate
• Synonyms: methyl 4-[4-(chloromethyl)-1,3-thiazol-2-yl]benzoate

Database IDs

• MDL Number: MFCD09758989
• PubChem SID: 164322151
• PubChem CID: 45156786

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3289115
• LogD (pH = 7.4): 3.3289986
• Log P: 3.3289998
• Molar Refractivity: 77.738 cm^3
• Polarizability: 26.489988 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110°C
• Hydrophobicity(logP): 3.127

Product Information

• Purity: 95%