4-hydroxy-3-nitrosonaphthalene-1-sulfonic acid

• ChemBase ID: 106814
• Molecular Formular: C10H7NO5S
• Molecular Mass: 253.23128
• Monoisotopic Mass: 253.00449333
• SMILES: Oc1c2ccccc2c(cc1N=O)S(=O)(=O)O
• Canonical SMILES: O=Nc1cc(c2c(c1O)cccc2)S(=O)(=O)O
• InChI: InChI=1S/C10H7NO5S/c12-10-7-4-2-1-3-6(7)9(17(14,15)16)5-8(10)11-13/h1-5,12H,(H,14,15,16)
• InChIKey: GASPSNIEUBWWJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3-nitrosonaphthalene-1-sulfonic acid
• IUPAC Traditional name: 4-hydroxy-3-nitrosonaphthalene-1-sulfonic acid
• Synonyms: 2-NITROSO-1-NAPHTHOL-4-SULFONIC ACID; 2-Nitroso-1-naphthol-4-sulfonic acid; 4-Hydroxy-3-nitroso-1-naphthalenesulfonic acid; 2-亚硝基-1-萘酚-4-磺酸; 4-羟基-3-亚硝基-1-萘磺酸

Database IDs

• CAS Number: 3682-32-4
• EC Number: 222-964-3
• MDL Number: MFCD00003933
• Beilstein Number: 2136360
• PubChem SID: 24886624; 162088311
• PubChem CID: 77257

CALCULATED PROPERTIES

• Acid pKa: -3.053072
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.48336506
• LogD (pH = 7.4): -1.1927816
• Log P: -0.25085515
• Molar Refractivity: 60.685 cm^3
• Polarizability: 24.095211 Å^3
• Polar Surface Area: 104.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140-145 °C (dec.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-33
• Safety Statements: 36/37
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332-H373
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99.0%; ≥99.0% (TLC)
• Ignition Residue: ≤1%
• Quality: for spectrophotometric det. of Co, Fe
• Empirical Formula (Hill Notation): C10H7NO5S · 4H2O

DETAILS

MP Biomedicals - 05201516

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 73930

Other Notes
Determination of cobalt1,2