2-Thiophenecarboxylic acid, 3-(isocyanatosulfonyl)-, methyl ester

HCID 157296CAS 79277-18-2

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Grundinformationen

Standard-SMILES: COC(=O)c1sccc1S(=O)(=O)N=C=O
InChIKey: VJQINSVXSJNRLA-UHFFFAOYSA-N
Summenformel: C7H5NO5S2
Durchschnittliche Molmasse: 247,3 g/mol
Monoisotopische Masse: 246,96091461

Namen und Bezeichner

Bevorzugter Name: 2-Thiophenecarboxylic acid, 3-(isocyanatosulfonyl)-, methyl ester
IUPAC: methyl 3-isocyanatosulfonylthiophene-2-carboxylate
Englischer Name: methyl 3-isocyanatosulfonylthiophene-2-carboxylate
Summenformel: C7H5NO5S2
Molmasse: 247.25

Namen und Synonyme

79277-18-22-Thiophenecarboxylic acid, 3-(isocyanatosulfonyl)-, methyl esterMethyl 3-(isocyanatosulfonyl)-2-thiophenecarboxylateDTXSID2073647EC 410-550-7RefChem:89467DTXCID4048147SCHEMBL62285992-carbomethoxy-3-thiophenesulfonylisocyanate2-carbomethoxythiophene-3-sulfonyl isocyanate2-methoxycarbonyl-3-thienylsulfonylisocyanateNS00003452

Weitere Namen anzeigen

2-methoxy carbonyl thiophen-3-sulfonyl isocyanatemethyl 3-isocyanatosulfonylthiophene-2-carboxylatemethyl 3-isocyanatosulfonyl-2-thiophene-carboxylate

2-methoxycarbonyl-3-thiophenesulfonylisocyanate2-methoxycarbonyl-3-thiophene-sulfonylisocyanate2-methoxycarbonyl-3-thiophenesulfonyl isocyanateMethyl 3-isocyanatosulfonyl-2-thiophenecarboxylateMethyl 3-[(oxomethylidene)sulfamoyl]thiophene-2-carboxylate

Datenbank-Bezeichner

CAS: 79277-18-2
PubChem CID: 157296
DTXSID: DTXSID2073647
EC Number: 410-550-7
Nikkaji: J3.782.119E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,2
Polarare Oberfläche (TPSA): 126 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 7
Frei drehbare Bindungen: 4
Schwere Atome: 15
Formalladung: 0
Komplexität: 392

Experimentelle und physikochemische Eigenschaften

Physical DescriptionCBI; Liquid

Physikochemische Eigenschaften

EPA chemische Informationen: 2 · 2-Thiophenecarboxylic acid, 3-(isocyanatosulfonyl)-, methyl ester (79277-18-2)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

Danger

H317: May cause an allergic skin reaction [Warning Sensitization, Skin]；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, P271, P272, P280, P284, P302+P352, P304+P340, P319, P321, 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

2-Thiophenecarboxylic acid, 3-(isocyanatosulfonyl)-, methyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2-Thiophenecarboxylic acid, 3-(isocyanatosulfonyl)-, methyl 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/3267

Hazard Classes and Categories · 3 Einträge

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

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

STOT RE 2 *；Resp. Sens. 1；Skin Sens. 1