2-Methyl-4-nitrophenyl isothiocyanate

HCID 145621CAS 135805-96-8

Substructure search Find similar structures

Basic information

Standard SMILES: Cc1cc([N+](=O)[O-])ccc1N=C=S
InChIKey: JEWJPETZSUMXII-UHFFFAOYSA-N
Molecular formula: C8H6N2O2S
Average molar mass: 194.21 g/mol
Monoisotopic mass: 194.01499843

Names & identifiers

Preferred name: 2-Methyl-4-nitrophenyl isothiocyanate
IUPAC: 1-isothiocyanato-2-methyl-4-nitrobenzene
English name: 2-METHYL-4-NITROPHENYL ISOTHIOCYANATE
Molecular formula: C8H6N2O2S
Molecular weight: 194.21

Names & synonyms

2-Methyl-4-nitrophenyl isothiocyanate135805-96-8DTXSID90159531RefChem:88139DTXCID0082022JEWJPETZSUMXII-UHFFFAOYSA-N1-Isothiocyanato-2-methyl-4-nitrobenzeneMFCD00060542SCHEMBL7121492ALBB-0030922-methyl-4-nitrobenzenisothiocyanate2-methyl4-nitrophenyl isothiocyanate

Show more names

2-METHYL-4-NITROPHENYL2-Methyl-4-nitrophenyl isothiocyate, 98%Benzene, 1-isothiocyanato-2-methyl-4-nitro-Benzene, 1-isothiocyanato-2-methyl-4-nitro- (9CI)

2Methyl-4-nitrophenyl isothiocyanateBBL017960STK502590AKOS0051710762-methyl-4-nitro-phenyl isothiocyanate2-methyl-4-nitrophenyl iso thiocyanateFS-4670SY326168

Database identifiers

CAS: 135805-96-8
PubChem CID: 145621
DTXSID: DTXSID90159531
EC Number: 671-347-9

Properties

Computed structural properties

XLogP: 3.5
Topological polar surface area: 90.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 245

Physicochemical properties

Melting point: 82 °C · 82 °C
CAS DataBase Reference: 135805 · 135805-96-8(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Hazard Codes: Xi
HazardClass: IRRITANT

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (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 information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_class: IRRITANT
Hazard statements: H315-H319-H335
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P