tert-butyl 2-chloro-1,3-thiazole-5-carboxylate

• ChemBase ID: 101836
• Molecular Formular: C8H10ClNO2S
• Molecular Mass: 219.6885
• Monoisotopic Mass: 219.01207725
• SMILES: c1(sc(nc1)Cl)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(c1cnc(s1)Cl)OC(C)(C)C
• InChI: InChI=1S/C8H10ClNO2S/c1-8(2,3)12-6(11)5-4-10-7(9)13-5/h4H,1-3H3
• InChIKey: SQZXVWDARSIXTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-chloro-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: tert-butyl 2-chloro-1,3-thiazole-5-carboxylate
• Synonyms: tert-butyl 2-chloro-1,3-thiazole-5-carboxylate

Database IDs

• CAS Number: 934570-60-2
• MDL Number: MFCD09879991
• PubChem SID: 162088120
• PubChem CID: 24229786

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.735929
• LogD (pH = 7.4): 2.735929
• Log P: 2.735929
• Molar Refractivity: 51.9073 cm^3
• Polarizability: 20.189985 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%