Benzene, 1-isocyanato-4-nitro-

HCID 66012CAS 100-28-7

Substructure search Find similar structures

Basic information

Standard SMILES: O=C=Nc1ccc([N+](=O)[O-])cc1
InChIKey: GFNKTLQTQSALEJ-UHFFFAOYSA-N
Molecular formula: C7H4N2O3
Average molar mass: 164.12 g/mol
Monoisotopic mass: 164.02219199

Names & identifiers

Preferred name: Benzene, 1-isocyanato-4-nitro-
IUPAC: 1-isocyanato-4-nitrobenzene
English name: 4-Nitrophenyl isocyanate
Molecular formula: C7H4N2O3
Molecular weight: 164.12

Names & synonyms

4-Nitrophenyl isocyanate100-28-71-Isocyanato-4-nitrobenzenep-Nitrophenyl isocyanateBenzene, 1-isocyanato-4-nitro-p-NitrophenylisocyanateIsocyanic acid, p-nitrophenyl esterAI3-28253NSC 9800EINECS 202-836-3RefChem:562498Isocyanic acid, p-nitrophenyl ester (8CI)

Show more names

4-NitrophenylTIMTEC-BB SBB0066284-Nitrophenyl isocya4-Nitrophenylcarbimide4-IsocyanatonitrobenzenePARA-NITROPHENYLISOCYANATE1-isocyanato-4-nitro-benzen

202-836-34-Nitrophenylisocyanate1-isocyanato-4-nitro-benzeneMFCD00007306NSC-98004-nitrobenzenisocyanate4-Nitrophenyl Isocyanate(1-Isocyanato-4-nitrobenzene)4-nitrophenylisocyanat

Database identifiers

CAS: 100-28-7
PubChem CID: 66012
DTXSID: DTXSID80870440
UNII: L4X2CUC34D
EC Number: 202-836-3
Nikkaji: J95.075K

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 75.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 209

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Physicochemical properties

Melting point: 56 · 56-59 °C(lit.)
Boiling point: 137 · 137-138 °C11 mm Hg(lit.)
Density: 1.5018 · 1.5018 (rough estimate)
refractive index: 1.53 · 1.5300 (estimate)
Flash point: 110 °C · >110°C
storage temp.: 2 · 2-8°C
solubility: soluble in Benzene,Toluene
form: Crystalline Solid
color: Yellow
Water Solubility: Insoluble in water.
Sensitive: Moisture Sensitive
BRN: 389516 · 389516
InChI: 1S/C7H4N2O3/c10-5-8-6-1-3-7(4-2-6)9(11)12/h1-4H
InChIKey: GFNKTLQTQSALEJ-UHFFFAOYSA-N
SMILES: [O-][N+](=O)c1ccc(cc1)N=C=O
CAS DataBase Reference: 100 · 100-28-7(CAS DataBase Reference)
FDA UNII: 4 X2CUC34D · L4X2CUC34D
NIST Chemistry Reference: 1 · Benzene, 1-isocyanato-4-nitro-(100-28-7)
EPA Substance Registry System: p-Nitrophenyl isocyanate (100-28-7)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07,GHS08
Signal word: Danger
Hazard statements: 302 · H302+H332-H315-H317-H319-H334-H335
Precautionary statements: 261 · P261-P264-P280-P301+P312-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
Hazard Codes: Xn
Risk Statements: 20 · 20/21/22-36/37/38-42
Safety Statements: 22 · 22-26-36/37/39-45
RIDADR: 2206 · 2206
WGK Germany: 3 · 3
RTECS: 3692500 · DA3692500
F: 10 · 10-19-21
TSCA: TSCA listed
HazardClass: 6.1 · 6.1(b)
PackingGroup: III
HS Code: 29291090 · 29291090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 InhalationAcute · Acute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
Toxicity: 50 orl-rat: · LD50 orl-rat: 1600 mg/kg NTIS** OTS0528342
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

GHS classification

GHS Classification · 4 items

Danger

H302 (98%): Harmful if swallowed [Warning Acute toxicity, oral]

P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 50 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (98%)

Safety data

F: 10-19-21
PPE: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
wgk: 3
tsca: TSCA listed
rtecs: DA3692500
ridadr: 2206
hs_code: 29291090
Toxicity: LD50 orl-rat: 1600 mg/kg NTIS** OTS0528342
risk_code: 20/21/22-36/37/38-42
Signal word: Danger
Symbol(GHS): GHS07,GHS08
hazard_code: Xn
safety_code: 22-26-36/37/39-45
hazard_class: 6.1(b)
Storage Class: 11 - Combustible Solids
packing_group: III
target organs: Respiratory system
Hazard statements: H302+H332-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: Acute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
Precautionary statements: P261-P264-P280-P301+P312-P302+P352-P305+P351+P338

Chemistry & industry

Uses & manufacturing

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

Applications

Uses4-Nitrophenyl isocyanate is used as pharmaceutical intermediates. 4-Nitrophenyl isocyanate was used in the synthesis of 2-(5-methyl-3,4-diphenyl-1H-pyrrole-2-carbonyl)-N-(4-nitrophenyl)hydrazinecarboxamide.