naphthalene-1-sulfonyl chloride

• ChemBase ID: 8566
• Molecular Formular: C10H7ClO2S
• Molecular Mass: 226.67938
• Monoisotopic Mass: 225.98552814
• SMILES: c12c(cccc1)cccc2S(=O)(=O)Cl
• Canonical SMILES: ClS(=O)(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C10H7ClO2S/c11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H
• InChIKey: DASJFYAPNPUBGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: naphthalene-1-sulfonyl chloride
• IUPAC Traditional name: 1-naphthalenesulfonyl chloride
• Synonyms: 1-Naphthalenesulfonyl chloride; naphthalene-1-sulfonyl chloride; 1-Naphthalenesulphonyl chloride; 1-Naphthalenesulfonyl chloride; Naphthalene-1-sulfonyl chloride; 1-萘磺酰氯; 萘-1-磺酰氯

Database IDs

• CAS Number: 85-46-1
• EC Number: 201-609-6
• MDL Number: MFCD00003984
• Beilstein Number: 2099333
• PubChem SID: 160971873; 24886003; 24854123
• PubChem CID: 66560

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9090257
• LogD (pH = 7.4): 2.9090257
• Log P: 2.9090257
• Molar Refractivity: 56.7024 cm^3
• Polarizability: 23.845245 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64-67 °C; 64-67 °C(lit.); 66-68°C; 66-70°C; 67 - 69°C
• Boiling Point: 194-195 °C/13 mmHg(lit.); 194-195°C/13mm; 194-195°C/13mm
• Hydrophobicity(logP): 1.344

Safety Information

• Storage Warning: Corrosive; Moisture Sensitive; MOISTURE SENSITIVE, CORROSIVE
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 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: 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: ≥97.0% (T); 95%; 97%; 98%
• Grade: purum
• Empirical Formula (Hill Notation): C10H7ClO2S

DETAILS

Sigma Aldrich - 235881

Packaging
5 g in glass bottle