메틸2-(이소시아네이토설포닐)벤조에이트

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

HCID 156281CAS 74222-95-0

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COC(=O)c1ccccc1S(=O)(=O)N=C=O
InChIKey: HVQWYKPSNHGIDD-UHFFFAOYSA-N
분자식: C9H7NO5S
평균 분자량: 241.22 g/mol
단동위원소 질량: 241.00449332

이름 및 식별자

우선 이름: Benzoic acid, 2-(isocyanatosulfonyl)-, methyl ester
IUPAC: methyl 2-isocyanatosulfonylbenzoate
현지명: 메틸2-(이소시아네이토설포닐)벤조에이트
영어명: methyl 2-(isocyanatosulphonyl)benzoate
분자식: C9H7NO5S
분자량: 241.22

이름 및 동의어

74222-95-0Benzoic acid, 2-(isocyanatosulfonyl)-, methyl esterEINECS 277-779-0DTXSID3073630RefChem:118336DTXCID9047625methyl 2-isocyanatosulfonylbenzoateMETHYL 2-(ISOCYANATOSULFONYL)BENZOATEBenzoic acid,2-(isocyanatosulfonyl)-, methyl esterMethyl-2-(isocyanatosulfonyl)benzoatMethyl 2-(isocyanatosulphonyl)benzoate2-carbomethoxyphenylsulfonylisocyanate

이름 더 보기

메틸2-(이소시아네이토설포닐)벤조에이트2-(methoxycarbonyl)benzenesulfonyl isocyanate2-(Isocyanatosulfonyl)benzoic acid methyl ester

2-carbomethoxyphenylsulfonyl isocyanate2-carbomethoxybenzene-sulfonyl isocyanate(2-Carbomethoxyphenyl)sulfonyl isocyanateNYK86J2JNASCHEMBL6228820Methyl 2(isocyanatosulfonyl)benzoate2-carbomethoxybenzenesulfonylisocyanatemethyl 2-(isocyanatosulfonyl)-benzoate

데이터베이스 식별자

CAS: 74222-95-0
PubChem CID: 156281
DTXSID: DTXSID3073630
UNII: NYK86J2JNA
EC Number: 277-779-0
Nikkaji: J318.934A

물성

구조 계산 물성

XLogP: 2.1
극성 표면적: 98.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 6
회전 가능 결합 수: 4
무거운 원자 수: 16
형식 전하: 0
복잡도: 404

실험 및 물리화학적 성질

Physical DescriptionCBI; Liquid

물리화학적 성질

끓는 점: 150 °C · 150 °C(Press: 1 Torr)
밀도: 1.38 · 1.38±0.1 g/cm3(Predicted)
EPA: 2 · Benzoic acid, 2-(isocyanatosulfonyl)-, methyl ester (74222-95-0)

안전 및 규제

유해성 정보

Regulatory Information · 2건

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

안전 데이터

tsca: TSCA listed

화학 및 산업

용도 및 제조

U.S. Production2023: 500,000 - <1,000,000 lb

Consumer UsesIntermediate

Industry UsesIntermediate

General Manufacturing Information · 2건

Pesticide, Fertilizer, and Other Agricultural Chemical Manufacturing

Benzoic acid, 2-(isocyanatosulfonyl)-, methyl ester: ACTIVE

응용 분야

용도Methyl 2-(Isocyanatosulfonyl)benzoate is an intermediate in the synthesis of Metsulfuron (M227745), a powerful herbicide used in the control of pests and protection of crops and produce.