[2-chloro(2H4)ethyl]phosphonic acid

• ChemBase ID: 164232
• Molecular Formular: C2H6ClO3P
• Molecular Mass: 144.494001
• Monoisotopic Mass: 143.97430836
• SMILES: OP(=O)(CCCl)O
• Canonical SMILES: ClCCP(=O)(O)O
• InChI: InChI=1S/C2H6ClO3P/c3-1-2-7(4,5)6/h1-2H2,(H2,4,5,6)
• InChIKey: UDPGUMQDCGORJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-chloro(^2H₄)ethyl]phosphonic acid
• IUPAC Traditional name: 2-chloro(^2H₄)ethylphosphonic acid
• Synonyms: 2-Chloroethanephosphonic-d4 Acid; 2-KhEFK-d4; Amchem-d4; Ethephon-d4; Roll-Fruct-d4; Romtrel-d4; Super Boll-d4; Tomathrel-d4; (2-Chloroethyl) Phosphonic Acid-d4

Database IDs

• PubChem SID: 162258367
• PubChem CID: 45038636

CALCULATED PROPERTIES

• Acid pKa: 1.7906717
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.855479
• LogD (pH = 7.4): -2.9252143
• Log P: -0.56566983
• Molar Refractivity: 26.6451 cm^3
• Polarizability: 10.771219 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Ethanol; Methanol; Water
• Apperance: Light-Yellow Oil

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere