methyl 2-(chloromethyl)-1,3-thiazole-4-carboxylate

• ChemBase ID: 67152
• Molecular Formular: C6H6ClNO2S
• Molecular Mass: 191.63534
• Monoisotopic Mass: 190.98077712
• SMILES: s1c(nc(c1)C(=O)OC)CCl
• Canonical SMILES: COC(=O)c1csc(n1)CCl
• InChI: InChI=1S/C6H6ClNO2S/c1-10-6(9)4-3-11-5(2-7)8-4/h3H,2H2,1H3
• InChIKey: SRDRWIMXEFYHIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(chloromethyl)-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: methyl 2-(chloromethyl)-1,3-thiazole-4-carboxylate
• Synonyms: Methyl 2-(chloromethyl)thiazole-4-carboxylate

Database IDs

• CAS Number: 321371-29-3
• MDL Number: MFCD08669440
• PubChem SID: 162032888
• PubChem CID: 25067319

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4817741
• LogD (pH = 7.4): 1.4817744
• Log P: 1.4817744
• Molar Refractivity: 42.1136 cm^3
• Polarizability: 16.40174 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%