Benzoic acid, 2-(isocyanatosulfonyl)-, ethyl ester

HCID 13386652

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Grundinformationen

CAS: 77375-79-2
Standard-SMILES: CCOC(=O)c1ccccc1S(=O)(=O)N=C=O
InChIKey: SQURCHYIFCYSOF-UHFFFAOYSA-N
Summenformel: C10H9NO5S
Durchschnittliche Molmasse: 255,25 g/mol
Monoisotopische Masse: 255,02014356

Namen und Bezeichner

Bevorzugter Name: Benzoic acid, 2-(isocyanatosulfonyl)-, ethyl ester
IUPAC: ethyl 2-isocyanatosulfonylbenzoate
Englischer Name: ethyl 2-(isocyanatosulfonyl)benzoate
Summenformel: C10H9NO5S
Molmasse: 255.25

Namen und Synonyme

77375-79-2Benzoic acid, 2-(isocyanatosulfonyl)-, ethyl esterEC 410-220-2DTXSID80888520RefChem:118335DTXCID301027797ethyl 2-(isocyanatosulfonyl)benzoateethyl 2-isocyanatosulfonylbenzoateSCHEMBL9188413SCHEMBL30806173ethyl 2-carbonyl sulfamoyl benzoate2-carboethoxybenzenesulfonyl isocyanate

Weitere Namen anzeigen

2-ethoxycarbonylphenylsulfonylisocyanateEthyl 2-[(oxomethylidene)sulfamoyl]benzoateNS00009608

Datenbank-Bezeichner

CAS: 77375-79-2
PubChem CID: 13386652
DTXSID: DTXSID80888520
EC Number: 410-220-2
Nikkaji: J1.584.598H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,5
Polarare Oberfläche (TPSA): 98,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 5
Schwere Atome: 17
Formalladung: 0
Komplexität: 418

Experimentelle und physikochemische Eigenschaften

Physical DescriptionLiquid

Physikochemische Eigenschaften

Siedepunkt: 373.5 · 373.5±25.0 °C(Predicted)
Dichte: 1.34 · 1.34±0.1 g/cm3(Predicted)
EPA chemische Informationen: 2 · Benzoic acid, 2-(isocyanatosulfonyl)-, ethyl ester (77375-79-2)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

Danger

H302: Harmful if swallowed [Warning Acute toxicity, oral]；H317: May cause an allergic skin reaction [Warning Sensitization, Skin]；H318: Causes serious eye damage [Danger Serious eye damage/eye irritation]；H334: May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]；H373 **: May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]

P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P333+P317, P342+P316, P362+P364, P403, and P501 (click each P-code to see the statement)

Danger

Gefahrenhinweise

Regulatory Information · 4 Einträge

Hazard Traits - Respiratory Toxicity；Authoritative List - EC Annex VI Resp. Sens. - Cat. 1；Report - if used as a fragrance or flavor ingredient

Benzoic acid, 2-(isocyanatosulfonyl)-, ethyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzoic acid, 2-(isocyanatosulfonyl)-, ethyl ester 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)

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Status: Active Update: 15-12-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/4097

Hazard Classes and Categories · 3 Einträge

Acute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Skin Sens. 1 (100%)；Eye Dam. 1 (100%)；Resp. Sens. 1 (100%)；STOT SE 3 (100%)；STOT RE 2 (100%)

Acute toxicity - category 4；Specific target organ toxicity (repeated exposure) - category 2；Eye damage - category 1；Respiratory sensitisation - category 1；Skin sensitisation - category 1

Acute Tox. 4 *；STOT RE 2 *；Eye Dam. 1；Resp. Sens. 1；Skin Sens. 1