CAS 85-46-1 1-Naphthalenesulfonyl chloride (HCID 66560)

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Basic information

CAS: 85-46-1
Standard SMILES: O=S(=O)(Cl)c1cccc2ccccc12
InChIKey: DASJFYAPNPUBGG-UHFFFAOYSA-N
Molecular formula: C10H7ClO2S
Average molar mass: 226.68 g/mol
Monoisotopic mass: 225.9855283

Names & identifiers

Preferred name: 1-Naphthalenesulfonyl chloride
IUPAC: naphthalene-1-sulfonyl chloride
English name: 1-Naphthalenesulfonyl chloride
Molecular formula: C10H7ClO2S
Molecular weight: 226.68

Names & synonyms

1-Naphthalenesulfonyl chloride85-46-13WYX4I0SJR1-ChlorosulfonylnaphthaleneNSC 746361-Naphthalenesulfonyl chlorinenaphthylsulphonyl chlorideEINECS 201-609-6UNII-3WYX4I0SJRNSC-74636AI3-19494DTXSID6058922

Show more names

NAPHTHOSULFOCHLORIDEalpha-Naphthalenesulfochloride1-NAPHTHALENESULPHONYL CHLORIDENaphthalenesulfonyl chloridNaphthalene sulfonyl chloride1-NAPTHALENESULFONIC CHLORIDE

NAPHTHALEN-1-SULFONYL CHLORIDERefChem:76521DTXCID8048448201-609-6DASJFYAPNPUBGG-UHFFFAOYSA-Nnaphthalene-1-sulfonyl chloride1-Naphthylsulfonyl chlorideNaphthalenesulfonyl chloride

Database identifiers

CAS: 85-46-1
PubChem CID: 66560
DTXSID: DTXSID6058922
UNII: 3WYX4I0SJR
EC Number: 201-609-6
Nikkaji: J60.081D

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 42.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 14
Formal charge: 0
Complexity: 294

Physicochemical properties

Melting point: 64 · 64-67 °C (lit.)
Boiling point: 194 · 194-195 °C/13 mmHg (lit.)
Density: 1.3661 · 1.3661 (estimate)
Flash point: 194 · 194-195°C/13mm
storage temp.: Inert atmosphere,Room Temperature
solubility: 25 mg/mL, · chloroform: soluble25mg/mL, clear to very slightly hazy, colorless to yellow
form: powder to crystal
color: White to Almost white
Water Solubility: insoluble
Sensitive: Moisture Sensitive
BRN: 2099333 · 2099333
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
SMILES: ClS(=O)(=O)c1cccc2ccccc12
CAS DataBase Reference: 85 · 85-46-1(CAS DataBase Reference)

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 4 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Regulatory Information1-Naphthalenesulphonyl chloride: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Corr. 1B (100%)

Regulatory information

Regulatory Information1-Naphthalenesulphonyl chloride: Does not have an individual approval but may be used under an appropriate group standard

Safety data

F: 10-21
PPE: Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
wgk: 3
tsca: TSCA listed
ridadr: UN 3261 8/PG 2
hs_code: 29049090
risk_code: 34

Chemistry & industry

Uses & manufacturing

General Manufacturing Information1-Naphthalenesulfonyl chloride: INACTIVE

Applications · 2 items

Uses1-Naphthalenesulfonyl chloride has been used in the preparation of 5-O-naphthaleneiulfonyldeoxyuridine and 1-sulfonylindazole derivatives. The derivatives of this compound is used for quantitative metabolome analysis New set of isotope reagents, 12C4-, 12C213C2-, and 13C4-5-diethylamino-naphthalene-1-sulfonyl chloride (DensCl), in combination with liquid chromatography Fourier-transform ion cyclotron resonance mass spectrometry (LC-FTICR-MS) is used for improved analysis of the amine- and phenol-containing submetabolome.

General Description1-Naphthalenesulfonyl chloride undergoes desulfitative carbonylative Stille cross-coupling reaction with tinglucal derivative.