1-(chlorosulfanyl)-2-nitro(1,2,3,4,5,6-13C6)benzene

• ChemBase ID: 136139
• Molecular Formular: C6H4ClNO2S
• Molecular Mass: 195.57538903
• Monoisotopic Mass: 194.98525608
• SMILES: [13cH]1[13cH][13cH][13c]([13c]([13cH]1)[N+](=O)[O-])SCl
• Canonical SMILES: ClS[13c]1[13cH][13cH][13cH][13cH][13c]1[N+](=O)[O-]
• InChI: InChI=1S/C6H4ClNO2S/c7-11-6-4-2-1-3-5(6)8(9)10/h1-4H/i1+1,2+1,3+1,4+1,5+1,6+1
• InChIKey: NTNKNFHIAFDCSJ-IDEBNGHGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chlorosulfanyl)-2-nitro(1,2,3,4,5,6-^1^3C₆)benzene
• IUPAC Traditional name: 1-(chlorosulfanyl)-2-nitro(1,2,3,4,5,6-^1^3C₆)benzene
• Synonyms: 2-Nitrobenzenesulfenyl chloride-13C6; 2-硝基苯硫氯-13C6

Database IDs

• CAS Number: 639824-67-2
• MDL Number: MFCD08702924
• PubChem SID: 162230410
• PubChem CID: 10465262

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7686517
• LogD (pH = 7.4): 2.7686517
• Log P: 2.7686517
• Molar Refractivity: 44.6911 cm^3
• Polarizability: 17.183704 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72-75 °C(lit.)
• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 195.52 by atom % calculation
• Linear Formula: O2N13C6H4SCl

DETAILS

Sigma Aldrich - 640492

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.