1-Ethynyl-4-nitrobenzene

HCID 136752

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Basic information

CAS: 937-31-5
Standard SMILES: C#Cc1ccc([N+](=O)[O-])cc1
InChIKey: GAZZTEJDUGESGQ-UHFFFAOYSA-N
Molecular formula: C8H5NO2
Average molar mass: 147.13 g/mol
Monoisotopic mass: 147.0320284

Names & identifiers

Preferred name: 1-Ethynyl-4-nitrobenzene
IUPAC: 1-ethynyl-4-nitrobenzene
English name: 4-Nitrophenylacetylene
Molecular formula: C8H5NO2
Molecular weight: 147.13

Names & synonyms

1-Ethynyl-4-nitrobenzene937-31-54-NitrophenylacetyleneBenzene, 1-ethynyl-4-nitro-1-Ethynyl-4-nitro-benzeneNSC 71089DTXSID90239544RefChem:75791DTXCID40162035804-971-9GAZZTEJDUGESGQ-UHFFFAOYSA-NInChI=1/C8H5NO2/c1-2-7-3-5-8(6-4-7)9(10)11/h1,3-6

Show more names

4-Nitroethynylbenzene-4-nitrobenzeneNITROPHENYLACETYLENEp-Nitroethynylbenzenep-Ethynylnitrobenzene4-Ethynylnitrobenzene

(4-Nitrophenyl)ethyne1-Nitro-4-ethynylbenzene4-Ethynyl-1-nitrobenzenep-nitrophenylacetyleneMFCD00024794NSC710891-Ethynyl-4-nitrobenzene, 97%NSC-71089

Database identifiers

CAS: 937-31-5
PubChem CID: 136752
DTXSID: DTXSID90239544
EC Number: 804-971-9
Nikkaji: J503.244J

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 45.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 190

Experimental & physicochemical properties

SpringerMaterials PropertiesDensity

Physicochemical properties

Melting point: 148 · 148-150 °C(lit.)
Boiling point: 246.6 · 246.6±23.0 °C(Predicted)
Density: 1.22 · 1.22±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: Ethanol, Ether
form: Solid
color: Light Yellow
λmax: 286 nm · 286nm(CH2Cl2)(lit.)
InChI: InChI=1S/C8H5NO2/c1-2-7-3-5-8(6-4-7)9(10)11/h1,3-6H
InChIKey: GAZZTEJDUGESGQ-UHFFFAOYSA-N
SMILES: C1(C#C)=CC=C([N+]([O-])=O)C=C1
CAS DataBase Reference: 937 · 937-31-5(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 233 · P233-P260-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Safety Statements: 24 · 24/25
WGK Germany: 3 · 3
HS Code: 29049090 · 29049090
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.

Warning

H315 (66.7%): 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)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (66.7%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 29049090
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 24/25
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H315-H319-H335
Precautionary statements: P233-P260-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501