methyl 4-[(2-chloro-1,3-thiazol-5-yl)methoxy]benzoate

• ChemBase ID: 42377
• Molecular Formular: C12H10ClNO3S
• Molecular Mass: 283.7307
• Monoisotopic Mass: 283.00699187
• SMILES: c1(ncc(s1)COc1ccc(C(=O)OC)cc1)Cl
• Canonical SMILES: COC(=O)c1ccc(cc1)OCc1cnc(s1)Cl
• InChI: InChI=1S/C12H10ClNO3S/c1-16-11(15)8-2-4-9(5-3-8)17-7-10-6-14-12(13)18-10/h2-6H,7H2,1H3
• InChIKey: RBNQJFJYJBMIMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(2-chloro-1,3-thiazol-5-yl)methoxy]benzoate
• IUPAC Traditional name: methyl 4-[(2-chloro-1,3-thiazol-5-yl)methoxy]benzoate
• Synonyms: Methyl 4-[(2-chloro-1,3-thiazol-5-yl)methoxy]-benzenecarboxylate; methyl 4-[(2-chloro-1,3-thiazol-5-yl)methoxy]benzenecarboxylate

Database IDs

• MDL Number: MFCD01568814
• PubChem SID: 162047140
• PubChem CID: 2764391

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2487688
• LogD (pH = 7.4): 3.2487712
• Log P: 3.2487712
• Molar Refractivity: 69.1775 cm^3
• Polarizability: 26.718681 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 109 °C; 108-109°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%