2-methylpropane-1-sulfonyl chloride

• ChemBase ID: 144478
• Molecular Formular: C4H9ClO2S
• Molecular Mass: 156.63106
• Monoisotopic Mass: 156.00117821
• SMILES: CC(C)CS(=O)(=O)Cl
• Canonical SMILES: CC(CS(=O)(=O)Cl)C
• InChI: InChI=1S/C4H9ClO2S/c1-4(2)3-8(5,6)7/h4H,3H2,1-2H3
• InChIKey: NQLNHTOCFWUYQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropane-1-sulfonyl chloride
• IUPAC Traditional name: 2-methylpropane-1-sulfonyl chloride
• Synonyms: 2-Methyl-1-propylsulfonyl chloride; Isobutanesulfonyl chloride; 2-Methylpropane-1-sulfonyl chloride; 2-甲基-1-丙烷磺酰氯; 异丁烷磺酰氯

Database IDs

• CAS Number: 35432-36-1
• MDL Number: MFCD07369800
• PubChem SID: 24883858; 162238693
• PubChem CID: 182236

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2015151
• LogD (pH = 7.4): 1.2015151
• Log P: 1.2015151
• Molar Refractivity: 33.9712 cm^3
• Polarizability: 14.265052 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 190.4 °F; 88 °C
• Density: 1.200 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.454(lit.)
• Hydrophobicity(logP): 0.124

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• 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
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C4H9ClO2S

DETAILS

Sigma Aldrich - 651737

Packaging
1, 5 g in glass bottle