CAS
93983-24-5 Purity
96%
93983-24-5 Purity
96%
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Benzonitrile,2-methyl-5-nitro-
CAS
939-83-3
Catalog Number
ACM939833
Category
Other Products
Molecular Weight
162.15
Molecular Formula
C8H6 N2 O2
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Specification
Synonyms
5-Nitro-o-tolunitrile, 2-Methyl-5-nitrobenzonitrile, 5-Nitro-ortho-tolunitrile, 345016_ALDRICH, NSC507493, CID350143, ZINC02566095, ST5114927, 939-83-3
IUPAC Name
2-methyl-5-nitrobenzonitrile
Canonical SMILES
CC1=C(C=C(C=C1)[N+](=O)[O-])C#N
InChI Key
XOSDYLFXPMFRGF-UHFFFAOYSA-N
Boiling Point
291.5ºC at 760mmHg
Melting Point
103.5-107.5ºC
Flash Point
130.1ºC
Density
1.26g/cm³
Exact Mass
162.04300
Hazard Statements
Xi: Irritant;
H-Bond Acceptor
3
H-Bond Donor
0
Packing Group
III
Safety Description
S22-S36/37
WGK Germany
3
What is the molecular formula of Benzonitrile, 2-methyl-5-nitro?
The molecular formula of Benzonitrile, 2-methyl-5-nitro is C8H6N2O2.
When was Benzonitrile, 2-methyl-5-nitro created?
Benzonitrile, 2-methyl-5-nitro was created on March 26, 2005.
What is the InChIKey of Benzonitrile, 2-methyl-5-nitro?
The InChIKey of Benzonitrile, 2-methyl-5-nitro is XOSDYLFXPMFRGF-UHFFFAOYSA-N.
How many hydrogen bond acceptors does Benzonitrile, 2-methyl-5-nitro have?
Benzonitrile, 2-methyl-5-nitro has 3 hydrogen bond acceptors.
What is the exact mass of Benzonitrile, 2-methyl-5-nitro?
The exact mass of Benzonitrile, 2-methyl-5-nitro is 162.042927438 g/mol.
How many topological polar surface areas does Benzonitrile, 2-methyl-5-nitro have?
Benzonitrile, 2-methyl-5-nitro has a topological polar surface area of 69.6 Ų.
Does Benzonitrile, 2-methyl-5-nitro have any defined atom stereocenter count?
No, Benzonitrile, 2-methyl-5-nitro does not have any defined atom stereocenter count.
How many covalently-bonded unit counts does Benzonitrile, 2-methyl-5-nitro have?
Benzonitrile, 2-methyl-5-nitro has 1 covalently-bonded unit count.
Is Benzonitrile, 2-methyl-5-nitro a canonicalized compound?
Yes, Benzonitrile, 2-methyl-5-nitro is a canonicalized compound.
What is the complexity of Benzonitrile, 2-methyl-5-nitro?
The complexity of Benzonitrile, 2-methyl-5-nitro is 225.
Upstream Synthesis Route 1
- 7745-93-9
- 557-21-1
- 939-83-3
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2008, vol. 18, # 23, p. 6273 - 6278
[2] Patent: WO2006/117669, 2006, A1, . Location in patent: Page/Page column 41; 113
Upstream Synthesis Route 2
- 7745-93-9
- 105-56-6
- 939-83-3
Reference: [1] Organic Letters, 2012, vol. 14, # 14, p. 3644 - 3647
Upstream Synthesis Route 3
- 529-19-1
- 939-83-3
Reference: [1] Organic Letters, 2003, vol. 5, # 7, p. 1131 - 1134
Downstream Synthesis Route 1
- 110-89-4
- 939-83-3
- 100-52-7
- 61599-49-3
Reference: [1]Bulletin de la Societe Chimique de France,1939,vol. <5> 6,p. 1182,1187
[2]Chemische Berichte,1908,vol. 41,p. 2296
* For details of the synthesis route, please refer to the original source to ensure accuracy.
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