기본 정보
- 표준 SMILES
COC(=O)c1sccc1S(=O)(=O)N=C=O- InChIKey
VJQINSVXSJNRLA-UHFFFAOYSA-N- 분자식
- C7H5NO5S2
- 평균 분자량
- 247.3 g/mol
- 단동위원소 질량
- 246.96091461
이름 및 식별자
- 우선 이름
- 2-Thiophenecarboxylic acid, 3-(isocyanatosulfonyl)-, methyl ester
- IUPAC
- methyl 3-isocyanatosulfonylthiophene-2-carboxylate
- 현지명
- 메틸3-이소시아네이토술포닐티오펜-2-카르복실레이트
- 영어명
- methyl 3-isocyanatosulfonylthiophene-2-carboxylate
- 분자식
- C7H5NO5S2
- 분자량
- 247.25
이름 및 동의어
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
이름 더 보기
메틸3-이소시아네이토술포닐티오펜-2-카르복실레이트2-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
데이터베이스 식별자
- CAS
79277-18-2- PubChem CID
- 157296
- DTXSID
DTXSID2073647- EC Number
- 410-550-7
- Nikkaji
- J3.782.119E
물성
구조 계산 물성
- XLogP
- 2.2
- 극성 표면적
- 126 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 15
- 형식 전하
- 0
- 복잡도
- 392
실험 및 물리화학적 성질
Physical DescriptionCBI; Liquid
물리화학적 성질
- EPA
- 2 · 2-Thiophenecarboxylic acid, 3-(isocyanatosulfonyl)-, methyl ester (79277-18-2)
안전 및 규제
GHS 분류
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
유해성 정보
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
규제 정보
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
안전 데이터
- tsca
- TSCA listed
- risk_code
- 2-14-42/43-48/22
- hazard_code
- E,Xn
- safety_code
- 22-30-35-36/37
화학 및 산업
용도 및 제조
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
상·하류 제품 정보
상류 원료
공급사2 곳
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