methyl 3-chloro-2-hydroxy-2-methylpropanoate

• ChemBase ID: 277155
• Molecular Formular: C5H9ClO3
• Molecular Mass: 152.57616
• Monoisotopic Mass: 152.02402183
• SMILES: C(C(=O)OC)(O)(CCl)C
• Canonical SMILES: CC(C(=O)OC)(CCl)O
• InChI: InChI=1S/C5H9ClO3/c1-5(8,3-6)4(7)9-2/h8H,3H2,1-2H3
• InChIKey: BDSVDNFVTBADFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-chloro-2-hydroxy-2-methylpropanoate
• IUPAC Traditional name: methyl 3-chloro-2-hydroxy-2-methylpropanoate
• Synonyms: methyl 3-chloro-2-hydroxy-2-methylpropanoate

Database IDs

• MDL Number: MFCD19232471
• PubChem SID: 164333065
• PubChem CID: 54594520

CALCULATED PROPERTIES

• Acid pKa: 11.836362
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.41451213
• LogD (pH = 7.4): 0.41449642
• Log P: 0.4145123
• Molar Refractivity: 32.9169 cm^3
• Polarizability: 13.312491 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.174

Product Information

• Purity: 95%