disodium 4-hydroxynaphthalene-2,7-disulfonate hydrate

• ChemBase ID: 146524
• Molecular Formular: C10H8Na2O8S2
• Molecular Mass: 366.27526
• Monoisotopic Mass: 365.94559778
• SMILES: c1cc2c(cc1S(=O)(=O)[O-])cc(cc2O)S(=O)(=O)[O-].O.[Na+].[Na+]
• Canonical SMILES: Oc1cc(cc2c1ccc(c2)S(=O)(=O)[O-])S(=O)(=O)[O-].O.[Na+].[Na+]
• InChI: InChI=1S/C10H8O7S2.2Na.H2O/c11-10-5-8(19(15,16)17)4-6-3-7(18(12,13)14)1-2-9(6)10;;;/h1-5,11H,(H,12,13,14)(H,15,16,17);;;1H2/q;2*+1;/p-2
• InChIKey: BJNIHPYLVMUUPO-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 4-hydroxynaphthalene-2,7-disulfonate hydrate
• IUPAC Traditional name: disodium 4-hydroxynaphthalene-2,7-disulfonate hydrate
• Synonyms: 4-Hydroxy-2,7-naphthalenedisulfonic acid disodium salt; 1-Naphthol-3,6-disulfonic acid disodium salt hydrate; 4-羟基-2,7-萘二磺酸 二钠盐; 1-萘酚-3,6-二磺酸 二钠盐 水合物

Database IDs

• CAS Number: 330581-20-9
• EC Number: 243-754-8
• MDL Number: MFCD00149250
• PubChem SID: 24852744; 162240719
• PubChem CID: 17749106

CALCULATED PROPERTIES

• Acid pKa: -2.8684077
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -3.7322314
• LogD (pH = 7.4): -3.7630095
• Log P: 1.0209707
• Molar Refractivity: 63.4907 cm^3
• Polarizability: 27.551195 Å^3
• Polar Surface Area: 134.63 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

Product Information

• Grade: technical grade
• Impurities: 10% sodium chloride
• Linear Formula: HOC10H5(SO3Na)2 · xH2O

DETAILS

Sigma Aldrich - 212814

Packaging
250 g in poly bottle