disodium 6-benzoylnaphthalen-2-yl phosphate

• ChemBase ID: 131802
• Molecular Formular: C17H11Na2O5P
• Molecular Mass: 372.219541
• Monoisotopic Mass: 372.01394864
• SMILES: c1ccc(cc1)C(=O)c1ccc2cc(ccc2c1)OP(=O)([O-])[O-].[Na+].[Na+]
• Canonical SMILES: O=C(c1ccc2c(c1)ccc(c2)OP(=O)([O-])[O-])c1ccccc1.[Na+].[Na+]
• InChI: InChI=1S/C17H13O5P.2Na/c18-17(12-4-2-1-3-5-12)15-7-6-14-11-16(22-23(19,20)21)9-8-13(14)10-15;;/h1-11H,(H2,19,20,21);;/q;2*+1/p-2
• InChIKey: GVJVEXGBJIDSOX-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 6-benzoylnaphthalen-2-yl phosphate
• IUPAC Traditional name: disodium 6-benzoylnaphthalen-2-yl phosphate
• Synonyms: 6-Benzoyl-2-naphthyl phosphate disodium salt; 6-苯甲酰基-2-萘磷酸 二钠盐

Database IDs

• CAS Number: 74144-43-7
• MDL Number: MFCD00051173
• PubChem SID: 24891817; 162226079
• PubChem CID: 16219035

CALCULATED PROPERTIES

• Acid pKa: 1.7864943
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0837108
• LogD (pH = 7.4): 0.3538678
• Log P: 3.4646451
• Molar Refractivity: 83.6941 cm^3
• Polarizability: 34.08646 Å^3
• Polar Surface Area: 89.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 23/24/25-36/37/38
• Safety Statements: 22-26-36-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H315-H319-H331-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338-P311
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges