(13C)methanesulfonyl chloride

• ChemBase ID: 136199
• Molecular Formular: CH3ClO2S
• Molecular Mass: 115.54397484
• Monoisotopic Mass: 114.95758285
• SMILES: [13CH3]S(=O)(=O)Cl
• Canonical SMILES: [13CH3]S(=O)(=O)Cl
• InChI: InChI=1S/CH3ClO2S/c1-5(2,3)4/h1H3/i1+1
• InChIKey: QARBMVPHQWIHKH-OUBTZVSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^1^3C)methanesulfonyl chloride
• IUPAC Traditional name: (^1^3C)methanesulfonyl chloride
• Synonyms: Methane-13C,d3-sulfonyl chloride; 甲基-13C,d3-磺酰氯

Database IDs

• CAS Number: 1216581-01-9
• MDL Number: MFCD12546073
• PubChem SID: 162230470
• PubChem CID: 71309664

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.19497725
• LogD (pH = 7.4): -0.19497725
• Log P: -0.19497725
• Molar Refractivity: 20.1032 cm^3
• Polarizability: 8.86013 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 60 °C/21 mmHg
• Flash Point: 113 °C; 235.4 °F
• Density: 1.531 g/mL at 25 °C
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Highly toxic (T+)
• UN Number: 3246
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 24/25-26-34-37
• Safety Statements: 26-28-36/37/39-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301 + H311-H314-H330-H335
• GHS Precautionary statements: P260-P280-P284-P301 + P310-P305 + P351 + P338-P310
• RID/ADR: UN 3246 6.1/PG 1

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 98 atom % D; 99 atom % 13C
• Mol. Weight: mol wt 118.49 by atom % calculation
• Linear Formula: 13CD3SO2Cl

DETAILS

Sigma Aldrich - 708747

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.