(2Z)-3-bromo-4-methoxy-4-oxobut-2-enoic acid

• ChemBase ID: 50805
• Molecular Formular: C5H5BrO4
• Molecular Mass: 208.9948
• Monoisotopic Mass: 207.93712064
• SMILES: C(=C(\C(=O)OC)/Br)/C(=O)O
• Canonical SMILES: COC(=O)/C(=C/C(=O)O)/Br
• InChI: InChI=1S/C5H5BrO4/c1-10-5(9)3(6)2-4(7)8/h2H,1H3,(H,7,8)/b3-2-
• InChIKey: NRBFFTRYCBKNAT-IHWYPQMZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-bromo-4-methoxy-4-oxobut-2-enoic acid
• IUPAC Traditional name: (2Z)-3-bromo-4-methoxy-4-oxobut-2-enoic acid
• Synonyms: (Z)-3-Bromo-4-methoxy-4-oxo-2-butenoic acid

Database IDs

• CAS Number: 122457-36-7
• MDL Number: MFCD14560536
• PubChem SID: 162055568
• PubChem CID: 50853307

CALCULATED PROPERTIES

• Acid pKa: 1.8558286
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3901389
• LogD (pH = 7.4): -2.6333172
• Log P: 0.8919733
• Molar Refractivity: 36.9854 cm^3
• Polarizability: 14.215979 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%