methyl (3R)-4-chloro-3-hydroxybutanoate

• ChemBase ID: 796447
• Molecular Formular: C5H9ClO3
• Molecular Mass: 152.57616
• Monoisotopic Mass: 152.02402183
• SMILES: C(=O)(C[C@H](CCl)O)OC
• Canonical SMILES: COC(=O)C[C@H](CCl)O
• InChI: InChI=1S/C5H9ClO3/c1-9-5(8)2-4(7)3-6/h4,7H,2-3H2,1H3/t4-/m1/s1
• InChIKey: WMRINGSAVOPXTE-SCSAIBSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (3R)-4-chloro-3-hydroxybutanoate
• IUPAC Traditional name: methyl (3R)-4-chloro-3-hydroxybutanoate
• Synonyms: (R)-Methyl 4-chloro-3-hydroxybutanoate

Database IDs

• CAS Number: 88496-70-2

CALCULATED PROPERTIES

• Acid pKa: 14.106562
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.06656995
• LogD (pH = 7.4): 0.06656986
• Log P: 0.06656995
• Molar Refractivity: 32.8279 cm^3
• Polarizability: 13.312263 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%