disodium hydrate naphthalen-2-yl phosphate

• ChemBase ID: 131133
• Molecular Formular: C10H9Na2O5P
• Molecular Mass: 286.128761
• Monoisotopic Mass: 285.99829858
• SMILES: c1ccc2cc(ccc2c1)OP(=O)([O-])[O-].O.[Na+].[Na+]
• Canonical SMILES: [O-]P(=O)(Oc1ccc2c(c1)cccc2)[O-].O.[Na+].[Na+]
• InChI: InChI=1S/C10H9O4P.2Na.H2O/c11-15(12,13)14-10-6-5-8-3-1-2-4-9(8)7-10;;;/h1-7H,(H2,11,12,13);;;1H2/q;2*+1;/p-2
• InChIKey: VZEQFWJGQGFKLL-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium hydrate naphthalen-2-yl phosphate
• IUPAC Traditional name: disodium hydrate naphthalen-2-yl phosphate
• Synonyms: 2-Naphthyl phosphate disodium salt; 2-萘基磷酸酯 二钠盐

Database IDs

• CAS Number: 31681-98-8
• EC Number: 250-763-0
• MDL Number: MFCD00149594
• PubChem SID: 162225411; 24897763
• PubChem CID: 16219765

CALCULATED PROPERTIES

• Acid pKa: 1.7865009
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.3756417
• LogD (pH = 7.4): -1.1054822
• Log P: 2.0052922
• Molar Refractivity: 53.1186 cm^3
• Polarizability: 22.445927 Å^3
• Polar Surface Area: 72.42 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: 97%
• Linear Formula: C10H7OP(O)(ONa)2

DETAILS

Sigma Aldrich - N6005

Packaging
1, 5 g in glass bottle