Benzene, 1-isothiocyanato-4-nitro- (HCID 75044)

Overview

See also: 4-Nitrobenzyl-isothiocyanate (annotation moved to).

Names & identifiers

Preferred name: Benzene, 1-isothiocyanato-4-nitro-
IUPAC: 1-isothiocyanato-4-nitrobenzene
English name: 4-NITROPHENYL ISOTHIOCYANATE
Molecular formula: C7H4N2O2S
Molecular weight: 180.18

Names & synonyms

4-Nitrophenyl isothiocyanateBenzene, 1-isothiocyanato-4-nitro-DTXSID9062198EINECS 218-359-9NSC 84691RefChem:562501DTXCID10364622131-61-51-Isothiocyanato-4-nitrobenzene4-Nitrophenylisothiocyanatep-Nitrophenyl isothiocyanateIsothiocyanic Acid 4-Nitrophenyl Ester

Show more names

4-NitrophenylIsothiocyanate>4-Nitrophenyl isothiocyate, 98%4-Nitrophenyl isothiocyanate,98%4-Nitrophenyl isothiocyanate 98%4-Nitrophenyl isothiocyanate-97%

1-isothiocyanato-4-nitro-benzeneMFCD000073071-Isothiocyanato-4-nitro-benzen4-nitrobenzenisothiocyanate4-nitro-phenyl isothiocyanatep-Nitrophenylthiocyanat4-Nitrophenyl Isothiocyanate, 98% 25Gr4nitrophenyl isothiocyanate

Database identifiers

CAS: 2131-61-5
PubChem CID: 75044
DTXSID: DTXSID9062198
Nikkaji: J284.445A

Properties

Computed structural properties

XLogP: 3.6
Topological polar surface area: 90.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 212

Experimental & physicochemical properties

SpringerMaterials PropertiesDensity

Physicochemical properties

Melting point: 110 · 110-112 °C(lit.)
Boiling point: 137 · 137-138 °C11 mm Hg(lit.)
Density: 1.436 · 1.4360 (rough estimate)
refractive index: 1.6 · 1.6000 (estimate)
Flash point: 137 · 137-138°C/11mm
storage temp.: 20 °C · Store at <= 20°C.
solubility: Very slightly soluble in alcohol and oils.
form: powder to crystal
color: Light orange to Yellow to Green
Odor: Pungent-sweet herbaceous-spicy odor with resemblance to Bitter-almond and remote similarity to Heliotropine.
Water Solubility: It hydrolyzes with water. Soluble in toluene.
Sensitive: Moisture Sensitive
BRN: 640027 · 640027
InChI: 1S/C7H4N2O2S/c10-9(11)7-3-1-6(2-4-7)8-5-12/h1-4H
InChIKey: NXHSSIGRWJENBH-UHFFFAOYSA-N
SMILES: [O-][N+](=O)c1ccc(cc1)N=C=S
CAS DataBase Reference: 2131 · 2131-61-5(CAS DataBase Reference)
EPA Substance Registry System: 1 · Benzene, 1-isothiocyanato-4-nitro- (2131-61-5)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07,GHS08
Signal word: Danger
Hazard statements: 315 · H315-H317-H319-H334-H335
Precautionary statements: 280 · P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
Hazard Codes: Xn
Risk Statements: 36 · 36/37/38-42
Safety Statements: 22 · 22-26-36
RIDADR: 2811 · 2811
WGK Germany: 3 · 3
F: 10 · 10-21
TSCA: TSCA listed
HazardClass: 6.1 · 6.1(b)
PackingGroup: III
HS Code: 29309090 · 29309090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Resp · Eye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
Limited Quantities: 5 kg · 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

Safety data

F: 10-21
PPE: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
wgk: 3
tsca: TSCA listed
ridadr: 2811
hs_code: 29309090
risk_code: 36/37/38-42
Signal word: Danger
Symbol(GHS): GHS07,GHS08
hazard_code: Xn
safety_code: 22-26-36
hazard_class: 6.1(b)
Storage Class: 11 - Combustible Solids
packing_group: III
target organs: Respiratory system
Hazard statements: H315-H317-H319-H334-H335
Limited Quantities: 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Hazard Classifications: Eye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
Precautionary statements: P280-P302+P352-P305+P351+P338

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzene, 1-isothiocyanato-4-nitro-: ACTIVE

Applications · 3 items

Uses4-Nitrophenyl isothiocyanate is used as specializing in synthesizing of organic fine chemicals and pharmaceutical intermediates for use in development and production

Uses4-Nitrophenyl isothiocyanate has been used in the synthesis of:5,6-dimethyl-2-[(4-nitrophenyl)amino]thieno[2,3-d]pyrimidin-4(3H)-one4,5-dimethyl-2-substituted carbamothioylaminothiophene-3-carboxamidesacyclic triazene or zwitterionic dihydropyrimidinium imidothiolate derivatives

General DescriptionThe solid-state reactivity of hydrazine hydrochloride with 4-nitrophenyl isothiocyanate was studied.