disodium 3,6-dihydroxynaphthalene-2,7-disulfonate

• ChemBase ID: 146082
• Molecular Formular: C10H6Na2O8S2
• Molecular Mass: 364.25938
• Monoisotopic Mass: 363.92994771
• SMILES: c1c2cc(c(cc2cc(c1O)S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+]
• Canonical SMILES: Oc1cc2cc(O)c(cc2cc1S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C10H8O8S2.2Na/c11-7-1-5-2-8(12)10(20(16,17)18)4-6(5)3-9(7)19(13,14)15;;/h1-4,11-12H,(H,13,14,15)(H,16,17,18);;/q;2*+1/p-2
• InChIKey: TVCXTRSVWGUSPY-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 3,6-dihydroxynaphthalene-2,7-disulfonate
• IUPAC Traditional name: disodium 3,6-dihydroxynaphthalene-2,7-disulfonate
• Synonyms: 3,6-Dihydroxynaphthalene-2,7-disulfonic acid disodium salt; disodium 3,6-dihydroxyNaphthalene-2,7-disulphonate; 3,6-二羟基萘-2,7-二磺酸 二钠盐

Database IDs

• CAS Number: 7153-21-1
• EC Number: 230-499-2
• MDL Number: MFCD00004090
• PubChem SID: 162240281; 24853933
• PubChem CID: 81587

CALCULATED PROPERTIES

• Acid pKa: -2.999522
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -2.7353914
• LogD (pH = 7.4): -2.7354748
• Log P: 2.0174053
• Molar Refractivity: 65.4716 cm^3
• Polarizability: 28.22456 Å^3
• Polar Surface Area: 154.86 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

• Purity: ≥92%; 97%
• Grade: technical grade
• Linear Formula: (HO)2C10H4(SO3Na)2

DETAILS

Sigma Aldrich - 232823

Packaging
100 g in glass bottle