sodium naphthalen-2-yl hydrogen phosphate

• ChemBase ID: 132361
• Molecular Formular: C10H8NaO4P
• Molecular Mass: 246.131651
• Monoisotopic Mass: 246.00578965
• SMILES: c1ccc2cc(ccc2c1)OP(=O)(O)[O-].[Na+]
• Canonical SMILES: [O-]P(=O)(Oc1ccc2c(c1)cccc2)O.[Na+]
• InChI: InChI=1S/C10H9O4P.Na/c11-15(12,13)14-10-6-5-8-3-1-2-4-9(8)7-10;/h1-7H,(H2,11,12,13);/q;+1/p-1
• InChIKey: GHMHDIFFBHLXTJ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium naphthalen-2-yl hydrogen phosphate
• IUPAC Traditional name: sodium naphthalen-2-yl hydrogen phosphate
• Synonyms: β-Naphthyl phosphate monosodium salt; mono-Sodium 2-naphthyl phosphate sodium salt; 2-Naphthyl phosphate sodium salt; 2-萘基磷酸酯 单钠盐; 2-萘基磷酸酯 钠盐

Database IDs

• CAS Number: 14463-68-4
• EC Number: 238-452-8
• MDL Number: MFCD00065914
• Beilstein Number: 1969493
• PubChem SID: 24897822; 162226638
• PubChem CID: 23700943

CALCULATED PROPERTIES

• Acid pKa: 1.7865009
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3756417
• LogD (pH = 7.4): -1.1054822
• Log P: 2.0052922
• Molar Refractivity: 54.2403 cm^3
• Polarizability: 22.555466 Å^3
• Polar Surface Area: 69.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥98% (TLC)