(4-nitrophenoxy)(phenyl)phosphinic acid

• ChemBase ID: 133165
• Molecular Formular: C12H10NO5P
• Molecular Mass: 279.185261
• Monoisotopic Mass: 279.02965906
• SMILES: c1ccc(cc1)P(=O)(O)Oc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: OP(=O)(c1ccccc1)Oc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C12H10NO5P/c14-13(15)10-6-8-11(9-7-10)18-19(16,17)12-4-2-1-3-5-12/h1-9H,(H,16,17)
• InChIKey: NRGZTHQFAQCJCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-nitrophenoxy)(phenyl)phosphinic acid
• IUPAC Traditional name: 4-nitrophenoxy(phenyl)phosphinic acid
• Synonyms: 4-Nitrophenyl phenylphosphonate; 4-Nitrophenyl hydrogen phenylphosphonate

Database IDs

• CAS Number: 57072-35-2
• MDL Number: MFCD00057611
• PubChem SID: 162227442; 24897601
• PubChem CID: 171562

CALCULATED PROPERTIES

• Acid pKa: 1.6294315
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.58835113
• LogD (pH = 7.4): 0.57793444
• Log P: 2.8416
• Molar Refractivity: 67.8268 cm^3
• Polarizability: 26.235275 Å^3
• Polar Surface Area: 89.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: 95+%

DETAILS

Sigma Aldrich - N2881

Substrates
5′-Nucleotide Phosphodiesterase substrate