benzylphosphonic acid

• ChemBase ID: 74885
• Molecular Formular: C7H9O3P
• Molecular Mass: 172.118321
• Monoisotopic Mass: 172.02893078
• SMILES: P(=O)(O)(Cc1ccccc1)O
• Canonical SMILES: OP(=O)(Cc1ccccc1)O
• InChI: InChI=1S/C7H9O3P/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10)
• InChIKey: OGBVRMYSNSKIEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzylphosphonic acid
• IUPAC Traditional name: benzylphosphonic acid
• Synonyms: Benzylphosphonic acid; Phenylmethylphosphonic acid; Benzylphosphonic acid; Phenylmethanephosphonic acid; alpha-Toluenephosphonic acid; 苄基磷酸

Database IDs

• CAS Number: 6881-57-8
• MDL Number: MFCD00039519
• Beilstein Number: 2519318
• PubChem SID: 162039803
• PubChem CID: 81312

CALCULATED PROPERTIES

• Acid pKa: 1.7334374
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7468
• LogD (pH = 7.4): -1.8203443
• Log P: 0.5451251
• Molar Refractivity: 41.9144 cm^3
• Polarizability: 16.386345 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165-166°C; 166-172°C; 173-178 °C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Irritant
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C7H9O3P

DETAILS

MP Biomedicals - 02159893

Purity: 98%
Structural mimic of phosphotyrosine. Inhibits bovine heart tyrosine-protein phosphatase. Not cell permeable.

MP Biomedicals - 05212787

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 737887

Packaging
1, 5 g in glass bottle

REFERENCES

• Zhand, Z.-Y. and Van Etten, R.L., Arch. Biochem. Biophys. , 282 : 39, (1990).