2-(benzylsulfanyl)-3-nitropyridine

• ChemBase ID: 149425
• Molecular Formular: C12H10N2O2S
• Molecular Mass: 246.285
• Monoisotopic Mass: 246.04629857
• SMILES: c1ccc(cc1)CSc1c(cccn1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccnc1SCc1ccccc1
• InChI: InChI=1S/C12H10N2O2S/c15-14(16)11-7-4-8-13-12(11)17-9-10-5-2-1-3-6-10/h1-8H,9H2
• InChIKey: CRGAGHBQCBIQPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzylsulfanyl)-3-nitropyridine
• IUPAC Traditional name: 2-(benzylsulfanyl)-3-nitropyridine
• Synonyms: 2-(Benzylthio)-3-nitropyridine; 2-苄硫基-3-硝基吡啶

Database IDs

• CAS Number: 69212-31-3
• MDL Number: MFCD00209547
• PubChem SID: 162243590; 24867045
• PubChem CID: 507300

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5389264
• LogD (pH = 7.4): 3.5389273
• Log P: 3.5389273
• Molar Refractivity: 68.96 cm^3
• Polarizability: 25.795183 Å^3
• Polar Surface Area: 58.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70-72 °C(lit.)

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: 98%
• Empirical Formula (Hill Notation): C12H10N2O2S

DETAILS

Sigma Aldrich - 431745

Packaging
5 g in glass bottle