sodium methyl (2Z)-2-cyano-4,4-difluoro-3-hydroxybut-2-enoate

• ChemBase ID: 804445
• Molecular Formular: C6H5F2NNaO3+
• Molecular Mass: 200.0953764
• Monoisotopic Mass: 200.01351875
• SMILES: [Na+].C(/C(=C(/C(=O)OC)\C#N)/O)(F)F
• Canonical SMILES: N#C/C(=C(\C(F)F)/O)/C(=O)OC.[Na+]
• InChI: InChI=1S/C6H5F2NO3.Na/c1-12-6(11)3(2-9)4(10)5(7)8;/h5,10H,1H3;/q;+1/b4-3-
• InChIKey: DLMAOWOMAXCEPT-LNKPDPKZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium methyl (2Z)-2-cyano-4,4-difluoro-3-hydroxybut-2-enoate
• IUPAC Traditional name: sodium methyl (2Z)-2-cyano-4,4-difluoro-3-hydroxybut-2-enoate
• Synonyms: METHYL 2-CYANO-4,4-DIFLUORO-3-HYDROXY-CROTONATE SODIUM SALT

Database IDs

• CAS Number: 425395-00-2

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 5.1877165
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.1689047
• LogD (pH = 7.4): -1.8790178
• Log P: 0.315488
• Molar Refractivity: 34.7227 cm^3
• Polarizability: 12.692924 Å^3
• Polar Surface Area: 70.32 Å^2

PROPERTIES

Product Information

• Purity: 98%