Naphthalin-1-sulfonylchlorid

1-Naphthalenesulfonyl chloride

HCID 66560CAS 85-46-1

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Grundinformationen

Standard-SMILES: O=S(=O)(Cl)c1cccc2ccccc12
InChIKey: DASJFYAPNPUBGG-UHFFFAOYSA-N
Summenformel: C10H7ClO2S
Durchschnittliche Molmasse: 226,68 g/mol
Monoisotopische Masse: 225,9855283

Namen und Bezeichner

Bevorzugter Name: 1-Naphthalenesulfonyl chloride
IUPAC: naphthalene-1-sulfonyl chloride
Lokaler Name: Naphthalin-1-sulfonylchlorid
Englischer Name: 1-Naphthalenesulfonyl chloride
Summenformel: C10H7ClO2S
Molmasse: 226.68

Namen und Synonyme

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

Weitere Namen anzeigen

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

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

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,2
Polarare Oberfläche (TPSA): 42,5 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 14
Formalladung: 0
Komplexität: 294

Physikochemische Eigenschaften

Schmelzpunkt: 64 · 64-67 °C (lit.)
Siedepunkt: 194 · 194-195 °C/13 mmHg (lit.)
Dichte: 1.3661 · 1.3661 (estimate)
Flammpunkt: 194 · 194-195°C/13mm
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: 25 mg/mL, · chloroform: soluble25mg/mL, clear to very slightly hazy, colorless to yellow
Aggregatzustand: powder to crystal
Farbe: White to Almost white
Wasserlöslichkeit: insoluble
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 Datenbank: 85 · 85-46-1(CAS DataBase Reference)
NIST chemische Informationen: 1 · 1-Naphthalenesulfonyl chlorine(85-46-1)
EPA chemische Informationen: 1 · 1-Naphthalenesulfonyl chloride (85-46-1)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

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.

Gefahrenhinweise

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%)

Regulatorische Informationen

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

Sicherheitsdaten

F: 10-21
wgk: 3
tsca: TSCA listed
ridadr: UN 3261 8/PG 2
hs_code: 29049090
risk_code: 34
hazard_code: C
hazard_note: Corrosive
safety_code: 26-36/37/39-45-27
hazard_class: 8
packing_group: II
Speicherklasse: 8A - Combustible corrosive hazardous materials
Hazard Classifications: Eye Dam. 1Skin Corr. 1B

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing Information1-Naphthalenesulfonyl chloride: INACTIVE

Anwendungen · 1 Eintrag

Verwenden1-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.