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HuagongsheHuagongshe Chemistry Print Report · For research reference only
HCID 145621Generated: October 25, 2026

2-Methyl-4-nitrophenyl isothiocyanate

2-METHYL-4-NITROPHENYL · 2-METHYL-4-NITROPHENYL ISOTHIOCYANATE · 2-Methyl-4-nitrophenyl isothiocyate, 98% · 1-Isothiocyanato-2-methyl-4-nitrobenzene · Benzene, 1-isothiocyanato-2-methyl-4-nitro- · Benzene, 1-isothiocyanato-2-methyl-4-nitro- (9CI)

https://huagongshe.com/en/chemical/145621

2-Methyl-4-nitrophenyl isothiocyanate molecular structure

Identifiers & Physical Properties

CAS No.135805-96-8
Molecular formulaC8H6N2O2S
Average molar mass194.21 g/mol
Monoisotopic mass194.01499843 g/mol
SMILESCc1cc([N+](=O)[O-])ccc1N=C=S
InChIKeyJEWJPETZSUMXII-UHFFFAOYSA-N
PubChem CID145621
EC No.671-347-9
DTXSIDDTXSID90159531

Chemical & Physical Properties

XLogP3.5
Topological polar surface area90.3
Hydrogen bond donors0
Hydrogen bond acceptors4
Rotatable bonds1
Heavy atoms13
Formal charge0
Complexity245
Melting point82 °C
CAS DataBase Reference135805-96-8(CAS DataBase Reference)
GHS pictogramGHS07
Signal wordWarning
GHS hazard statementsH315-H319-H335
GHS precautionary statementsP264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Hazard symbolsXi
Hazard classIRRITANT

Safety & Regulations

GHS classificationWarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Signal wordWarning
GHS pictogramGHS07
Hazard symbolsXi
Hazard classIRRITANT
GHS hazard statementsH315-H319-H335
GHS precautionary statementsP264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P