octane-1-sulfonyl chloride

• ChemBase ID: 145758
• Molecular Formular: C8H17ClO2S
• Molecular Mass: 212.73738
• Monoisotopic Mass: 212.06377846
• SMILES: CCCCCCCCS(=O)(=O)Cl
• Canonical SMILES: CCCCCCCCS(=O)(=O)Cl
• InChI: InChI=1S/C8H17ClO2S/c1-2-3-4-5-6-7-8-12(9,10)11/h2-8H2,1H3
• InChIKey: WIVNTNLDTMNDNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octane-1-sulfonyl chloride
• IUPAC Traditional name: octane-1-sulfonyl chloride
• Synonyms: 1-Octanesulfonyl chloride; Octane-1-sulfonyl chloride; 1-Octylsulfonyl chloride; 1-辛烷磺酰氯

Database IDs

• CAS Number: 7795-95-1
• EC Number: 232-249-8
• MDL Number: MFCD00014729
• Beilstein Number: 1763921
• PubChem SID: 24863287; 24886746; 162239960
• PubChem CID: 82261

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0593855
• LogD (pH = 7.4): 3.0593855
• Log P: 3.0593855
• Molar Refractivity: 52.5046 cm^3
• Polarizability: 21.560652 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 14°C
• Boiling Point: 75 °C/0.03 mmHg(lit.); 75°C/0.03mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.087 g/mL at 25 °C(lit.); 1.089
• Refractive Index: 1.4600; n20/D 1.460; n20/D 1.460(lit.)

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34; 34-37
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; 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: ≥97.0% (GC); 95+%; 97%
• Grade: purum
• Linear Formula: CH3(CH2)7SO2Cl

DETAILS

Sigma Aldrich - 374199

Packaging
25 mL in glass bottle