CAS 74222-95-0 Benzoic acid, 2-(isocyanatosulfonyl)-, methyl ester (HCID 156281)

Substructure search Find similar structures

Basic information

CAS: 74222-95-0
Standard SMILES: COC(=O)c1ccccc1S(=O)(=O)N=C=O
InChIKey: HVQWYKPSNHGIDD-UHFFFAOYSA-N
Molecular formula: C9H7NO5S
Average molar mass: 241.22 g/mol
Monoisotopic mass: 241.00449332

Names & identifiers

Preferred name: Benzoic acid, 2-(isocyanatosulfonyl)-, methyl ester
IUPAC: methyl 2-isocyanatosulfonylbenzoate
English name: methyl 2-(isocyanatosulphonyl)benzoate
Molecular formula: C9H7NO5S
Molecular weight: 241.22

Names & synonyms

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

Show more names

2-(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

Database identifiers

CAS: 74222-95-0
PubChem CID: 156281
DTXSID: DTXSID3073630
UNII: NYK86J2JNA

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 98.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 6
Rotatable bonds: 4
Heavy atoms: 16
Formal charge: 0
Complexity: 404

Experimental & physicochemical properties

Physical DescriptionCBI; Liquid

Physicochemical properties

Boiling point: 150 °C · 150 °C(Press: 1 Torr)
Density: 1.38 · 1.38±0.1 g/cm3(Predicted)
EPA Substance Registry System: 2 · Benzoic acid, 2-(isocyanatosulfonyl)-, methyl ester (74222-95-0)
TSCA: TSCA listed

Safety & regulation

Hazard information

Regulatory Information · 2 items

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.

Safety data

tsca: TSCA listed

Chemistry & industry

Uses & manufacturing

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

Consumer UsesIntermediate

Industry UsesIntermediate

General Manufacturing Information · 2 items

Pesticide, Fertilizer, and Other Agricultural Chemical Manufacturing

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

Applications

UsesMethyl 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.