3-phosphonopropanoic acid

• ChemBase ID: 3060
• Molecular Formular: C3H7O5P
• Molecular Mass: 154.058441
• Monoisotopic Mass: 154.00310995
• SMILES: OC(=O)CCP(=O)(O)O
• Canonical SMILES: OC(=O)CCP(=O)(O)O
• InChI: InChI=1S/C3H7O5P/c4-3(5)1-2-9(6,7)8/h1-2H2,(H,4,5)(H2,6,7,8)
• InChIKey: NLBSQHGCGGFVJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phosphonopropanoic acid
• IUPAC Traditional name: 2-carboxyethylphosphonic acid
• Synonyms: 2-Carboxyethylphosphonic Acid; 3-Phosphonopropanoic acid; 2-Carboxyethylphosphonic acid; 2-Carboxyethanephosphonic acid; 3-Phosphonopropionic acid; 2-羧乙基磷酸; 3-膦酰基丙酸

Database IDs

• CAS Number: 5962-42-5
• EC Number: 227-738-8
• MDL Number: MFCD00002770
• Beilstein Number: 1768923
• PubChem SID: 46506606; 160966506; 24853694
• PubChem CID: 1682

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.7999749
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.8946776
• LogD (pH = 7.4): -6.7134194
• Log P: -1.4632385
• Molar Refractivity: 28.0858 cm^3
• Polarizability: 11.394461 Å^3
• Polar Surface Area: 94.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -2.46
• LOG S: -0.75
• Solubility (Water): 2.74e+01 g/l

PROPERTIES

Physical Property

• Melting Point: 162-166°C
• Flash Point: 150 °C; 302 °F

Safety Information

• RTECS: UA2558437
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 34
• Safety Statements: 26-27-28-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P280-P305 + P351 + P338-P310; P280-P305+P351+P338-P309-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 94%
• Grade: technical grade
• Linear Formula: (HO)2P(O)CH2CH2COOH

DETAILS

DrugBank - DB03379

Drug information: experimental

Sigma Aldrich - 228559

Packaging
5 g in glass bottle