2-methylpropane-2-sulfinyl chloride

• ChemBase ID: 61937
• Molecular Formular: C4H9ClOS
• Molecular Mass: 140.63166
• Monoisotopic Mass: 140.00626359
• SMILES: CC(C)(S(=O)Cl)C
• Canonical SMILES: CC(S(=O)Cl)(C)C
• InChI: InChI=1S/C4H9ClOS/c1-4(2,3)7(5)6/h1-3H3
• InChIKey: ZLJKQOWJEZSNBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropane-2-sulfinyl chloride
• IUPAC Traditional name: 2-methylpropane-2-sulfinyl chloride
• Synonyms: 2-Methyl-2-propanesulfinyl chloride; tert-Butylsulfinyl chloride; 叔丁基亚磺酰氯

Database IDs

• CAS Number: 31562-43-3
• MDL Number: MFCD04974074
• PubChem SID: 24880502; 162027676
• PubChem CID: 4686861

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6519
• LogD (pH = 7.4): 1.6519
• Log P: 1.6519
• Molar Refractivity: 32.8373 cm^3
• Polarizability: 13.610553 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 53-54 °C/19 mmHg(lit.)
• Flash Point: 123.8 °F; 51 °C
• Density: 1.135 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4830(lit.)

Safety Information

• Storage Warning: CORROSIVE
• European Hazard Symbols: Corrosive (C)
• UN Number: 2920
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 10-34
• Safety Statements: 16-26-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H226-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 2920 8/PG 2

Product Information

• Purity: 95%; 97%
• Linear Formula: (CH3)3CS(O)Cl

DETAILS

Sigma Aldrich - 569437

Packaging
1, 5 g in glass bottle