propane-1-sulfonyl chloride

• ChemBase ID: 34712
• Molecular Formular: C3H7ClO2S
• Molecular Mass: 142.60448
• Monoisotopic Mass: 141.98552814
• SMILES: S(=O)(=O)(Cl)CCC
• Canonical SMILES: CCCS(=O)(=O)Cl
• InChI: InChI=1S/C3H7ClO2S/c1-2-3-7(4,5)6/h2-3H2,1H3
• InChIKey: KPBSJEBFALFJTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propane-1-sulfonyl chloride
• IUPAC Traditional name: propane-1-sulfonyl chloride
• Synonyms: Propane-1-sulfonyl chloride; 1-Propanesulfonyl chloride; 丙基磺酰氯

Database IDs

• CAS Number: 10147-36-1
• EC Number: 233-414-7
• MDL Number: MFCD00007462
• Beilstein Number: 1747500
• PubChem SID: 24858143; 160998019; 24887903
• PubChem CID: 66279

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8365423
• LogD (pH = 7.4): 0.8365423
• Log P: 0.8365423
• Molar Refractivity: 29.4996 cm^3
• Polarizability: 12.453637 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 78-79 °C/15 mmHg(lit.); 78-9°C/15mm
• Flash Point: 206.6 °F; 97 °C
• Density: 1.267; 1.267 g/mL at 25 °C(lit.)
• Refractive Index: 1.453; n20/D 1.453; n20/D 1.453(lit.)
• Vapor Density: 4.9 (vs air)

Safety Information

• Storage Warning: IRRITANT, CORROSIVE
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 14-34-36
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false
• 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
• Supplemental Hazard Statements: Reacts violently with water.

Product Information

• Purity: ≥98.0% (GC); 97%; 98%
• Grade: purum
• Linear Formula: CH3CH2CH2SO2Cl

DETAILS

Sigma Aldrich - 303771

Packaging
100 mL in glass bottle