Benzene, 1-ethynyl-3-nitro-
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Basic information
- CAS
3034-94-4- Standard SMILES
C#Cc1cccc([N+](=O)[O-])c1- InChIKey
JOUOQPWPDONKKS-UHFFFAOYSA-N- Molecular formula
- C8H5NO2
- Average molar mass
- 147.13 g/mol
- Monoisotopic mass
- 147.0320284
Names & identifiers
- Preferred name
- Benzene, 1-ethynyl-3-nitro-
- IUPAC
- 1-ethynyl-3-nitrobenzene
- English name
- 3-Nitrophenylacetylene
- Molecular formula
- C8H5NO2
- Molecular weight
- 147.13
Names & synonyms
1-Ethynyl-3-nitrobenzene3034-94-4Benzene, 1-ethynyl-3-nitro-EINECS 221-232-0RefChem:562482221-232-03-NitrophenylacetyleneMFCD02181150C8H5NO2Erlotinib Impurity 61m-nitrophenylacetylene1-ethynyl-3-nitro-benzene
Show more names
3-NITROPHENL ACETYLENE1-(3-Nitrophenyl)ethyne1-Nitro-3-ethynylbenzene3-Nitrophenylacetylene 3-Erlotinib Hydrochloride iMpurity 331-Ethynyl-3-nitrobenzene (Erlotinib Impurity)Benzene, 1-ethynyl-3-nitro- (6CI, 7CI, 8CI, 9CI)
SCHEMBL1477030DTXSID9062807SCHEMBL16952114SCHEMBL27744234AKOS005257078AB11482CS-W004347GS-4365
Database identifiers
- CAS
3034-94-4- PubChem CID
- 76432
- DTXSID
DTXSID9062807- EC Number
- 221-232-0
- Nikkaji
- J205.344F
Properties
Computed structural propertiesFilling in
- XLogP
- 2.3
- Topological polar surface area
- 45.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 198
Physicochemical properties
- Melting point
- 27 °C · 27 °C
- Boiling point
- 120 °C · 120 °C(Press: 11 Torr)
- Density
- 1.22 · 1.22±0.1 g/cm3(Predicted)
- refractive index
- 1.59 · 1.59
- Flash point
- 106 °C · 106.00°C
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- form
- clear liquid
- color
- White to Yellow to Green
- InChI
- InChI=1S/C8H5NO2/c1-2-7-4-3-5-8(6-7)9(10)11/h1,3-6H
- InChIKey
- JOUOQPWPDONKKS-UHFFFAOYSA-N
- SMILES
- C1(C#C)=CC=CC([N+]([O-])=O)=C1
- EPA Substance Registry System
- 3 · 3-Nitrophenylacetylene (3034-94-4)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H301+H311+H331 (25%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
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, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (25%)
Safety data
- tsca
- TSCA listed
- hs_code
- 2921490090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzene, 1-ethynyl-3-nitro-: INACTIVE
Applications
Uses3-Nitrophenylacetylene is used as a reactant in a proof-of-concept catalytic reaction to evaluate the catalytic performance of the synthesized mesoporous intermetallic compound.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers
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Related reactions
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Compound notes
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