Basic information
- CAS
79277-18-2- Standard SMILES
COC(=O)c1sccc1S(=O)(=O)N=C=O- InChIKey
VJQINSVXSJNRLA-UHFFFAOYSA-N- Molecular formula
- C7H5NO5S2
- Average molar mass
- 247.3 g/mol
- Monoisotopic mass
- 246.96091461
Names & identifiers
- Preferred name
- 2-Thiophenecarboxylic acid, 3-(isocyanatosulfonyl)-, methyl ester
- IUPAC
- methyl 3-isocyanatosulfonylthiophene-2-carboxylate
- English name
- methyl 3-isocyanatosulfonylthiophene-2-carboxylate
- Molecular formula
- C7H5NO5S2
- Molecular weight
- 247.25
Names & synonyms
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
Show more names
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
Database identifiers
- CAS
79277-18-2- PubChem CID
- 157296
- DTXSID
DTXSID2073647- EC Number
- 410-550-7
- Nikkaji
- J3.782.119E
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 126 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 4
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 392
Experimental & physicochemical properties
Physical DescriptionCBI; Liquid
Physicochemical properties
- EWG's Food Scores
- 1 · 1-2
- EPA Substance Registry System
- 2 · 2-Thiophenecarboxylic acid, 3-(isocyanatosulfonyl)-, methyl ester (79277-18-2)
- Symbol(GHS)
- 8 · GHS08
- Signal word
- Danger
- Hazard statements
- 317 · H317-H334-H373
- Precautionary statements
- 261 · P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P261-P285-P304+P341-P342+P311-P501-P260-P314-P501
- Hazard Codes
- E,Xn
- Risk Statements
- 2 · 2-14-42/43-48/22
- Safety Statements
- 22 · 22-30-35-36/37
- TSCA
- TSCA listed
- REACH Registrations
- Inactive
Safety & regulation
GHS classification
GHS Classification
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
Hazard information
Regulatory Information
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
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
Regulatory information
Regulatory Information
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
Safety data
- tsca
- TSCA listed
- risk_code
- 2-14-42/43-48/22
- Signal word
- Danger
- Symbol(GHS)
- GHS08
- hazard_code
- E,Xn
- safety_code
- 22-30-35-36/37
- Hazard statements
- H317-H334-H373
- REACH Registrations
- Inactive
- Precautionary statements
- P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P261-P285-P304+P341-P342+P311-P501-P260-P314-P501
Chemistry & industry
Uses & manufacturing
U.S. Production2023: 75,000 - <500,000 lb；2022: 75,000 - <500,000 lb；2021: 75,000 - <500,000 lb；2020: 75,000 - <500,000 lb
Consumer UsesIntermediate
Industry UsesIntermediate；Intermediates
General Manufacturing Information
Pesticide, Fertilizer, and Other Agricultural Chemical Manufacturing
2-Thiophenecarboxylic acid, 3-(isocyanatosulfonyl)-, methyl ester: ACTIVE
Upstream & downstream products
Upstream raw materials
Suppliers2 total
湖北万业众诚化学试剂有限责任公司18671296875 · [email protected]
XIAMEN AMITY INDUSTRY AND TRADE CO., LTD.+8618950047208 · [email protected]
Related reactions
20 records
Compound notes
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