1-Ethynyl-3-nitrobenzene

C8H5NO2CAS 3034-94-4147.13 g/mol

N+OO−
AlkyneNitro

Properties

Molecular formula
C8H5NO2
Molar mass
147.13 g/mol
Exact mass
147.0320 Da
Melting point
27 °C
Boiling point
120 °C (at 11 Torr)
logP
1.58Crippen estimate
Polar surface area
43.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Hazards

Danger
Acute Toxic (GHS06)Irritant (GHS07)Health Hazard (GHS08)

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P261, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P318, P319, P320, P321, P330, P331, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
3034-94-4
SMILES
C#Cc1cccc([N+](=O)[O-])c1
InChIKey
JOUOQPWPDONKKS-UHFFFAOYSA-N
InChI
InChI=1S/C8H5NO2/c1-2-7-4-3-5-8(6-7)9(10)11/h1,3-6H

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Names and synonyms

5 names
  • Benzene, 1-ethynyl-3-nitro-
  • m-Nitrophenylacetylene
  • (m-Nitrophenyl)ethyne
  • 3-Nitrophenylacetylene
  • 3-Nitroethynylbenzene

Work with 1-Ethynyl-3-nitrobenzene

Similar compounds

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Elsewhere