1-cyano-S-(naphthalen-2-yl)-N-sodiomethanesulfonamido

• ChemBase ID: 136964
• Molecular Formular: C12H9N2NaO2S
• Molecular Mass: 268.26683
• Monoisotopic Mass: 268.02824282
• SMILES: c1ccc2cc(ccc2c1)S(=O)(=O)N(CC#N)[Na]
• Canonical SMILES: N#CCN(S(=O)(=O)c1ccc2c(c1)cccc2)[Na]
• InChI: InChI=1S/C12H9N2O2S.Na/c13-7-8-14-17(15,16)12-6-5-10-3-1-2-4-11(10)9-12;/h1-6,9H,8H2;/q-1;+1
• InChIKey: MRIIJWYDHWYXIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyano-S-(naphthalen-2-yl)-N-sodiomethanesulfonamido
• IUPAC Traditional name: 1-cyano-S-(naphthalen-2-yl)-N-sodiomethanesulfonamido
• Synonyms: N-(Cyanomethyl)-2-naphthalenesulfonamide sodium salt; N-(氰甲基)-2-萘磺酰胺 钠盐

Database IDs

• CAS Number: 80866-78-0
• EC Number: 279-582-5
• MDL Number: MFCD00082323
• PubChem SID: 162231231
• PubChem CID: 23696582

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.1338
• LogD (pH = 7.4): 0.1338
• Log P: 0.1338
• Molar Refractivity: 63.8267 cm^3
• Polarizability: 28.271921 Å^3
• Polar Surface Area: 61.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198-201 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 23/24/25
• Safety Statements: 36/37/39-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H331
• GHS Precautionary statements: P261-P280-P301 + P310-P311
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2

Product Information

• Empirical Formula (Hill Notation): C12H9N2NaO2S