[(2R)-3-chloro-2-hydroxypropyl]phosphonic acid

• ChemBase ID: 280792
• Molecular Formular: C3H8ClO4P
• Molecular Mass: 174.519981
• Monoisotopic Mass: 173.98487305
• SMILES: P(=O)(C[C@@H](O)CCl)(O)O
• Canonical SMILES: ClC[C@@H](CP(=O)(O)O)O
• InChI: InChI=1S/C3H8ClO4P/c4-1-3(5)2-9(6,7)8/h3,5H,1-2H2,(H2,6,7,8)/t3-/m0/s1
• InChIKey: MTHUXSANBRAURH-VKHMYHEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R)-3-chloro-2-hydroxypropyl]phosphonic acid
• IUPAC Traditional name: (2R)-3-chloro-2-hydroxypropylphosphonic acid
• Synonyms: (2R)-3-chloro-2-hydroxypropylphosphonic acid

Database IDs

• MDL Number: MFCD09863810
• PubChem SID: 180666323
• PubChem CID: 15867543

CALCULATED PROPERTIES

• Acid pKa: 1.7665468
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.4876351
• LogD (pH = 7.4): -3.5588217
• Log P: -1.1969044
• Molar Refractivity: 32.6076 cm^3
• Polarizability: 13.28798 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.262

Product Information

• Purity: 95%