Methyl 2-isothiocyanatobenzoate

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NCATS

Details

Stereochemistry	ACHIRAL
Molecular Formula	C9H7NO2S
Molecular Weight	193.222
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	1
Charge	0

SHOW SMILES / InChI

Structure of Methyl 2-isothiocyanatobenzoate

Structure Search

SMILES

COC(=O)C1=CC=CC=C1N=C=S

InChI

InChIKey=UNXVHBOJSCWVCD-UHFFFAOYSA-N

InChI=1S/C9H7NO2S/c1-12-9(11)7-4-2-3-5-8(7)10-6-13/h2-5H,1H3

HIDE SMILES / InChI

Molecular Formula	C9H7NO2S
Molecular Weight	193.222
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	1
Optical Activity	NONE

Approval Year

Substance Class	Chemical Created by `admin` on `Tue Apr 01 17:46:02 GMT 2025` Edited by `admin` on `Tue Apr 01 17:46:02 GMT 2025`
Record UNII	C33966G6E3
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

Methyl 2-isothiocyanatobenzoate

Systematic Name

English

Benzoic acid, 2-isothiocyanato-, methyl ester

Preferred Name

English

Code System Code Type Description

FDA UNII

C33966G6E3

Created by admin on Tue Apr 01 17:46:02 GMT 2025 , Edited by admin on Tue Apr 01 17:46:02 GMT 2025

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CAS

16024-82-1

Created by admin on Tue Apr 01 17:46:02 GMT 2025 , Edited by admin on Tue Apr 01 17:46:02 GMT 2025

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ECHA (EC/EINECS)

240-164-2

Created by admin on Tue Apr 01 17:46:02 GMT 2025 , Edited by admin on Tue Apr 01 17:46:02 GMT 2025

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PUBCHEM

85243

Created by admin on Tue Apr 01 17:46:02 GMT 2025 , Edited by admin on Tue Apr 01 17:46:02 GMT 2025

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EPA CompTox

DTXSID70166844

Created by admin on Tue Apr 01 17:46:02 GMT 2025 , Edited by admin on Tue Apr 01 17:46:02 GMT 2025

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