phenylphosphonic acid

• ChemBase ID: 107772
• Molecular Formular: C6H7O3P
• Molecular Mass: 158.091741
• Monoisotopic Mass: 158.01328071
• SMILES: OP(=O)(O)c1ccccc1
• Canonical SMILES: OP(=O)(c1ccccc1)O
• InChI: InChI=1S/C6H7O3P/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)
• InChIKey: QLZHNIAADXEJJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenylphosphonic acid
• IUPAC Traditional name: phenylphosphonic acid
• Synonyms: Phenylphosphonic acid; PHENYLPHOSPHONIC ACID; Benzenephosphonic acid; 苯膦酸; 苯基磷酸

Database IDs

• CAS Number: 1571-33-1
• EC Number: 216-388-1
• MDL Number: MFCD00002136
• Beilstein Number: 2245168
• PubChem SID: 24898371; 162093966
• PubChem CID: 15295

CALCULATED PROPERTIES

• Acid pKa: 1.8492217
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7758149
• LogD (pH = 7.4): -2.1697743
• Log P: 0.4784
• Molar Refractivity: 37.2464 cm^3
• Polarizability: 14.535622 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160-162°C; 162-164 °C; 162-164 °C(lit.); 163°C

Safety Information

• RTECS: TA0350000
• European Hazard Symbols: Corrosive (C); X; Harmful (Xn)
• UN Number: UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 22-34; R:22-34
• Safety Statements: 20-26-36/37/39-45-60; 26-36/37/39-45; S:26-27/28-36/37/39-46-64
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314; H314-H318-H302
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-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

Product Information

• Purity: ≥98.0% (T); 98%
• Grade: purum
• Linear Formula: C6H5P(O)(OH)2

DETAILS

MP Biomedicals - 05204986

MP Biomedicals Rare Chemical collection

Sigma Aldrich - P29006

Packaging
5, 100, 500 g in glass bottle