hexadecane-1-sulfonyl chloride

• ChemBase ID: 77571
• Molecular Formular: C16H33ClO2S
• Molecular Mass: 324.95002
• Monoisotopic Mass: 324.18897898
• SMILES: S(=O)(=O)(CCCCCCCCCCCCCCCC)Cl
• Canonical SMILES: CCCCCCCCCCCCCCCCS(=O)(=O)Cl
• InChI: InChI=1S/C16H33ClO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(17,18)19/h2-16H2,1H3
• InChIKey: YOSVFFVBSPQTTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexadecane-1-sulfonyl chloride
• IUPAC Traditional name: hexadecane-1-sulfonyl chloride
• Synonyms: 1-Hexadecanesulphonyl chloride 98+%; 1-Hexadecanesulfonyl chloride; 1-Hexadecylsulfonyl chloride; 1-十六烷磺酰氯; 1-十六烷磺酰氯 98%

Database IDs

• CAS Number: 38775-38-1
• EC Number: 254-123-1
• MDL Number: MFCD00007459
• Beilstein Number: 1789245
• PubChem SID: 162042443; 24895762
• PubChem CID: 96923

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.615935
• LogD (pH = 7.4): 6.615935
• Log P: 6.615935
• Molar Refractivity: 89.3126 cm^3
• Polarizability: 36.251717 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 56-58 °C(lit.); 56-58°C; 56-58°C

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3261
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34; 34-36/37
• Safety Statements: 20-26-36/37/39-45; 26-27-28-36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H318; H314-H335
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 98%
• Linear Formula: CH3(CH2)15SO2Cl

DETAILS

Sigma Aldrich - H6762

Packaging
5 g in glass bottle