1,4-dimethyl (2R,3R)-2-bromo-3-fluorobutanedioate

• ChemBase ID: 97036
• Molecular Formular: C6H8BrFO4
• Molecular Mass: 243.0277232
• Monoisotopic Mass: 241.95899896
• SMILES: O(C(=O)[C@H]([C@@H](C(=O)OC)F)Br)C
• Canonical SMILES: COC(=O)[C@H]([C@@H](C(=O)OC)F)Br
• InChI: InChI=1S/C6H8BrFO4/c1-11-5(9)3(7)4(8)6(10)12-2/h3-4H,1-2H3/t3-,4-/m0/s1
• InChIKey: UOQPHRJOTAQHPN-IMJSIDKUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl (2R,3R)-2-bromo-3-fluorobutanedioate
• IUPAC Traditional name: 1,4-dimethyl (2R,3R)-2-bromo-3-fluorobutanedioate
• Synonyms: Dimethyl threo-2-bromo-3-fluorosuccinate

Database IDs

• CAS Number: 36875-34-0
• MDL Number: MFCD02093313
• PubChem SID: 162083663
• PubChem CID: 6992189

CALCULATED PROPERTIES

• Acid pKa: 16.491713
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1275004
• LogD (pH = 7.4): 1.1275004
• Log P: 0.8941671
• Molar Refractivity: 40.094 cm^3
• Polarizability: 16.407778 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.3328
• Refractive Index: 1.4542

Safety Information

• Storage Warning: Irritant