CAS
93728-50-8 Purity
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93728-50-8 Purity
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4-Nitrophenylacetylene
CAS
937-31-5
Catalog Number
ACM937315
Category
Other Products
Molecular Weight
147.13
Molecular Formula
C8H5NO2
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Specification
Synonyms
4-Nitrophenylacetylene, 1-Ethynyl-4-nitrobenzene, Benzene, 1-ethynyl-4-nitro-, 1-Ethynyl-4-nitro-benzene, NCIOpen2_000568, 519294_ALDRICH, NSC71089, ZINC01433114, 937-31-5, InChI=1/C8H5NO2/c1-2-7-3-5-8(6-4-7)9(10)11/h1,3-6
IUPAC Name
1-ethynyl-4-nitrobenzene
SMILES
C#CC1=CC=C(C=C1)[N+](=O)[O-]
InChI Key
GAZZTEJDUGESGQ-UHFFFAOYSA-N
Boiling Point
246.6ºC at 760mmHg
Melting Point
148-150ºC(lit.)
Flash Point
112.5ºC
Density
1.22g/cm³
Appearance
Light yellow solid
Exact Mass
147.03200
H-Bond Acceptor
2
H-Bond Donor
0
WGK Germany
3
What is the molecular formula of 4-Nitrophenylacetylene?
The molecular formula of 4-Nitrophenylacetylene is C8H5NO2.
What is the molecular weight of 4-Nitrophenylacetylene?
The molecular weight of 4-Nitrophenylacetylene is 147.13 g/mol.
What is the IUPAC name of 4-Nitrophenylacetylene?
The IUPAC name of 4-Nitrophenylacetylene is 1-ethynyl-4-nitrobenzene.
What is the InChIKey of 4-Nitrophenylacetylene?
The InChIKey of 4-Nitrophenylacetylene is GAZZTEJDUGESGQ-UHFFFAOYSA-N.
How many hydrogen bond donor counts does 4-Nitrophenylacetylene have?
4-Nitrophenylacetylene has 0 hydrogen bond donor counts.
What is the topological polar surface area of 4-Nitrophenylacetylene?
The topological polar surface area of 4-Nitrophenylacetylene is 45.8 Å2.
Does 4-Nitrophenylacetylene have any defined atom stereocenter count?
No, 4-Nitrophenylacetylene does not have any defined atom stereocenter count.
What is the formal charge of 4-Nitrophenylacetylene?
The formal charge of 4-Nitrophenylacetylene is 0.
How many defined bond stereocenter counts does 4-Nitrophenylacetylene have?
4-Nitrophenylacetylene has 0 defined bond stereocenter counts.
Is 4-Nitrophenylacetylene considered canonicalized?
Yes, 4-Nitrophenylacetylene is canonicalized according to PubChem.
Upstream Synthesis Route 1
- 2888-10-0
- 937-31-5
Reference: [1]Bodendorf,K.; Mayer,R.
[Chemische Berichte, 1965, vol. 98, p. 3554 - 3560]
Downstream Synthesis Route 1
- 937-31-5
- 14235-81-5
Reference: [1] ACS Catalysis, 2015, vol. 5, # 6, p. 3457 - 3462
Downstream Synthesis Route 2
- 937-31-5
- 14235-81-5
Reference: [1] Tetrahedron Letters, 2017, vol. 58, # 1, p. 82 - 86
Downstream Synthesis Route 3
- 937-31-5
- 92792-15-9
- 100-12-9
- 1520-21-4
- 14235-81-5
- 589-16-2
Reference: [1] ChemCatChem, 2017, vol. 9, # 20, p. 3965 - 3973
Downstream Synthesis Route 4
- 937-31-5
- 30405-77-7
Reference: [1]Organic Letters,2019,vol. 21,p. 4106 - 4110
Downstream Synthesis Route 5
- 937-31-5
- 827-15-6
- 129177-96-4
Reference: [1]Journal of Fluorine Chemistry,1990,vol. 47,p. 533 - 535
[2]Journal of Fluorine Chemistry,2012,vol. 135,p. 231 - 239
[3]Journal of Fluorine Chemistry,1991,vol. 52,p. 333 - 340
* For details of the synthesis route, please refer to the original source to ensure accuracy.
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