Grundinformationen
- Standard-SMILES
O=S(=O)(O)c1ccc2ccccc2c1- InChIKey
KVBGVZZKJNLNJU-UHFFFAOYSA-N- Summenformel
- C10H8O3S
- Durchschnittliche Molmasse
- 208,24 g/mol
- Monoisotopische Masse
- 208,01941512
Überblick
Naphthalene-2-sulfonic acid is a naphthalenesulfonic acid in which the sulfo group is linked to position 2 of the naphthalene ring. It has a role as a xenobiotic and an environmental contaminant.
Namen und Bezeichner
- Bevorzugter Name
- 2-Naphthalenesulfonic acid
- IUPAC
- naphthalene-2-sulfonic acid
- Lokaler Name
- 2-Naphthalinsulfonsäure
- Englischer Name
- Naphthalene-2-sulfonic acid
- Summenformel
- C10H8O3S
- Molmasse
- 208.23
Namen und Synonyme
Naphthalene-2-sulfonic acid120-18-32-NAPHTHALENESULFONIC ACIDbeta-Naphthylsulfonic acidbeta-Naphthalenesulfonic acidNaphthalene-2-sulphonic acidDTXSID50447882-Naphthalenesulfonic acid, monohydrateO9S4K2S25EDTXCID3024788CHEBI:44229RefChem:176039
Weitere Namen anzeigen
NAPTHELENE SULPHONIC ACIDDirinal NSK2-Naphthalenesulfoniβ-Naphthalenesulfonicbeta-naphthalenesulfonicbeta-naphthylsulfonicacid2-NAPHTHALENESULFONIC ACI
204-375-32-SulfonaphthaleneKyselina 2-naftalensulfonova2-Naphthylsulfonic acidMFCD00004089.beta.-Naphthalenesulfonic acid2-Naphthalene Sulfonic AcidEINECS 204-375-3
Datenbank-Bezeichner
- CAS
120-18-3- PubChem CID
- 8420
- DTXSID
DTXSID5044788- ChEMBL
CHEMBL1234624- ChEBI
CHEBI:44229- UNII
- O9S4K2S25E
- EC Number
- 204-375-3
- Nikkaji
- J5.321J
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0,6
- Polarare Oberfläche (TPSA)
- 62,8 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 14
- Formalladung
- 0
- Komplexität
- 291
Experimentelle und physikochemische Eigenschaften
Chemical Classes
Other Classes -> Naphthalenes
Industrial compound
DrugsPharmaceuticals -> Listed in ZINC15
SpringerMaterials PropertiesDensity
LogP1.07
Vapor Pressure0.00000002 [mmHg]
Physical Description
Dry Powder
Hygroscopic solid; [Sigma-Aldrich MSDS]
Collision Cross Section143.8 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID5044788]
Physikochemische Eigenschaften
- Schmelzpunkt
- 124 °C · 124 °C
- Siedepunkt
- 317.43 °C · 317.43°C (rough estimate)
- Dichte
- 1.44 g/cm · 1.44 g/cm
- Dampfdruck
- 2.33 Pa · 2.33Pa at 20℃
- Brechungsindex
- 1.4998 · 1.4998 (estimate)
- storage temp.
- Inert atmosphere,Room Temperature
- Löslichkeit
- water: freely soluble(lit.)
- pka
- 0.27 · 0.27±0.10(Predicted)
- Aggregatzustand
- solid
- Farbe
- White
- Wasserlöslichkeit
- Soluble in water.
- Merck
- 6377 · 6377
- InChI
- 1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13)
- InChIKey
- KVBGVZZKJNLNJU-UHFFFAOYSA-N
- SMILES
- OS(=O)(=O)c1ccc2ccccc2c1
- LogP
- -0.944 at · -0.944 at 23℃
- CAS Datenbank
- 120 · 120-18-3(CAS DataBase Reference)
- EPA chemische Informationen
- 2 · 2-Naphthalenesulfonic acid (120-18-3)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 0.4% (1 of 255) of reports.
Danger
H302 (41.6%): Harmful if swallowed [Warning Acute toxicity, oral]
P260, P264, P264+P265, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 255 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory Information
Chemical: 2-Naphthalenesulfonic acid
2-Naphthalenesulfonic acid is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2-Naphthalenesulfonic acid are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 17-04-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/15068
2-Naphthalenesulfonic acid: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazards Summary
A severe skin irritant in guinea pigs; A severe eye irritant in rabbits (causes permanent injury); Oral LD50 (rat) = 400 mg/kg; [IUCLID] May contain up to 15% sulfuric acid (CAS# 7664-93-9) as residual of manufacture; Causes burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; Targets the teeth and cardiovascular system; The International Agency for Research on Cancer (IARC) has determined that occupational exposure to strong-inorganic-acid mists containing sulfuric acid is carcinogenic to humans (group 1); [Sigma-Aldrich MSDS] See 2-Naphthalenesulfonic acid, sodium salt.
Hazard Classes and CategoriesAcute Tox. 4 (41.6%)
Toxikologische Informationen
Adverse EffectsDermatotoxin - Skin burns.
Sicherheitsdaten
- wgk
- 1
- tsca
- TSCA listed
- ridadr
- UN 2583 8/PG 2
- hs_code
- 2904100090
- RTECS-Nr.
- QK1225000
- risk_code
- 35-34-11
- hazard_code
- C,F
- hazard_note
- Corrosive
- safety_code
- 26-36/37/39-45-16
- hazard_class
- 8
- packing_group
- III
- Speicherklasse
- 8A - Combustible corrosive hazardous materials
- Hazard Classifications
- Eye Dam. 1Met. Corr. 1Skin Corr. 1A
Chemie und Industrie
Verwendung und Herstellung
Uses
Used to make beta-naphthol and intermediates; [Merck Index] Used as a laboratory reagent, monomer in thermoplastic manufacture, intermediate for large scale chemicals, in the processing of textiles, leather, fur, and paper-pulp-paper products, and as plastifier for concrete mixtures; [ExPub: ECHA REACH Registrations]
Pulp and Paper Processing [Category: Industry]
U.S. Production2022: 38,378 lb
Industry UsesIntermediate
General Manufacturing Information
Pesticide, Fertilizer, and Other Agricultural Chemical Manufacturing
2-Naphthalenesulfonic acid: ACTIVE
Anwendungen
VerwendenNaphthalene-2-sulfonic acid is used in making direct dyes, reactive des and employed as dye and agrochemical intermediates.
Darstellung
synthetischeNaphthalene-2-sulfonic acid is prepared by sulfonation of naphthalene. Step: With naphthalene as raw material, 98% sulfuric acid is used as sulfonating agent, and it is obtained by sulfonation at 160-166 ℃. During the sulfonation process, a small amount of α-naphthalenesulfonic acid by-product is generated. By heating, the unstable α-naphthalenesulfonic acid can be hydrolyzed at 140-150 °C to remove the sulfonic acid group, and become naphthalene and sulfuric acid. Naphthalene can be blown out. During the hydrolysis of naphthalene, a small amount of lye should be added to neutralize part of the sulfuric acid. It also acts with naphthalenesulfonic acid to form β-naphthalenesulfonic acid sodium salt crystals, which can be filtered to obtain the finished product of Naphthalene-2-sulfonic acid.
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Ergänzende Hinweise
DefinitionChEBI: Naphthalene-2-sulfonic acid is a naphthalenesulfonic acid in which the sulfo group is linked to position 2 of the naphthalene ring. It has a role as an environmental contaminant and a xenobiotic.
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