2-(phosphonooxy)benzoic acid

• ChemBase ID: 102160
• Molecular Formular: C7H7O6P
• Molecular Mass: 218.100641
• Monoisotopic Mass: 217.99802457
• SMILES: OC(=O)c1c(OP(=O)(O)O)cccc1
• Canonical SMILES: OC(=O)c1ccccc1OP(=O)(O)O
• InChI: InChI=1S/C7H7O6P/c8-7(9)5-3-1-2-4-6(5)13-14(10,11)12/h1-4H,(H,8,9)(H2,10,11,12)
• InChIKey: FFKUDWZICMJVPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(phosphonooxy)benzoic acid
• IUPAC Traditional name: fosfosal
• Synonyms: 2-Phosphonooxybenzoic acid; Salicylic acid phosphate; Fosfosal; 2-Carboxyphenyl phosphate; o-CARBOXYPHENYLPHOSPHATE; 2-Carboxyphenyl phosphate; 水杨酸磷酸酯; 磷柳酸; 福司福沙; 2-羧基苯基磷酸酯; 2-羧基苯基 磷酸酯

Database IDs

• CAS Number: 6064-83-1
• EC Number: 227-993-5
• MDL Number: MFCD00042645
• Beilstein Number: 2619142
• Merck Index: 144255
• PubChem SID: 162088758
• PubChem CID: 3418

CALCULATED PROPERTIES

• Acid pKa: 1.7294158
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.720247
• LogD (pH = 7.4): -5.74731
• Log P: 0.67339826
• Molar Refractivity: 46.168 cm^3
• Polarizability: 17.818518 Å^3
• Polar Surface Area: 104.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161-168°C; 162-166°C

Safety Information

• Storage Condition: 0°C
• RTECS: VO2770000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; 22-36/37/38; R:22
• Safety Statements: 26-36; 36; S:36/37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302; H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P264-P270-P301+P312-P330-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C7H7O6P

DETAILS

MP Biomedicals - 02100411

Free Acid
Crystalline

REFERENCES

• Substrate for the estimation of acid phosphatase.