diethyl [(2-chloro-1,3-thiazol-5-yl)methyl]phosphonate

• ChemBase ID: 63889
• Molecular Formular: C8H13ClNO3PS
• Molecular Mass: 269.685481
• Monoisotopic Mass: 269.00422859
• SMILES: P(=O)(Cc1sc(nc1)Cl)(OCC)OCC
• Canonical SMILES: CCOP(=O)(Cc1cnc(s1)Cl)OCC
• InChI: InChI=1S/C8H13ClNO3PS/c1-3-12-14(11,13-4-2)6-7-5-10-8(9)15-7/h5H,3-4,6H2,1-2H3
• InChIKey: LPAZMLMRYFXTQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl [(2-chloro-1,3-thiazol-5-yl)methyl]phosphonate
• IUPAC Traditional name: diethyl (2-chloro-1,3-thiazol-5-yl)methylphosphonate
• Synonyms: Diethyl (2-chlorothiazol-5-yl)methylphosphonate; Diethyl (2-chlorothiazol-5-ylmethyl)phosphonate

Database IDs

• CAS Number: 903130-74-5
• MDL Number: MFCD06660117
• PubChem SID: 162029628
• PubChem CID: 2763181

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0164926
• LogD (pH = 7.4): 2.016496
• Log P: 2.016496
• Molar Refractivity: 60.3946 cm^3
• Polarizability: 24.166618 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%