(13C)methyl 4-methylbenzene-1-sulfonate

• ChemBase ID: 135219
• Molecular Formular: C8H10O3S
• Molecular Mass: 187.22085484
• Monoisotopic Mass: 187.03842002
• SMILES: Cc1ccc(cc1)S(=O)(=O)O[13CH3]
• Canonical SMILES: [13CH3]OS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C8H10O3S/c1-7-3-5-8(6-4-7)12(9,10)11-2/h3-6H,1-2H3/i2+1
• InChIKey: VUQUOGPMUUJORT-VQEHIDDOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^1^3C)methyl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: (^1^3C)methyl 4-methylbenzenesulfonate
• Synonyms: Methyl-13C,d3 p-toluenesulfonate; 甲基-13C,d3 对甲苯磺酸酯

Database IDs

• MDL Number: MFCD04118210
• PubChem SID: 162229494
• PubChem CID: 12261014

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0455346
• LogD (pH = 7.4): 2.0455346
• Log P: 2.0455346
• Molar Refractivity: 46.204 cm^3
• Polarizability: 18.78037 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 25-28 °C(lit.)
• Boiling Point: 144-145 °C/5 mmHg
• Density: 1.260 g/mL at 25 °C
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 22-34-43
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314-H334
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2
• Storage Temperature: 2-8°C

Product Information

• Isotopic Purity: 99 atom % 13C; 99 atom % D
• Mol. Weight: mol wt 190.21 by atom % calculation
• Linear Formula: CH3C6H4SO313CD3

DETAILS

Sigma Aldrich - 607398

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.