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

• ChemBase ID: 282990
• Molecular Formular: C12H10ClNO2S
• Molecular Mass: 267.7313
• Monoisotopic Mass: 267.01207725
• SMILES: n1c(scc1CCl)c1cc(C(=O)OC)ccc1
• Canonical SMILES: COC(=O)c1cccc(c1)c1scc(n1)CCl
• InChI: InChI=1S/C12H10ClNO2S/c1-16-12(15)9-4-2-3-8(5-9)11-14-10(6-13)7-17-11/h2-5,7H,6H2,1H3
• InChIKey: YCCFIKOHZRMYER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20441716
• PubChem SID: 180668521
• PubChem CID: 12047556

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3289015
• LogD (pH = 7.4): 3.3289986
• Log P: 3.3289998
• Molar Refractivity: 77.738 cm^3
• Polarizability: 26.48872 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 3.127

Product Information

• Purity: 95%