527742
2-Cyanobenzoic acid
technical grade
Synonym(s):
o-Carboxybenzonitrile, NSC 193443
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About This Item
Linear Formula:
NCC6H4CO2H
CAS Number:
Molecular Weight:
147.13
NACRES:
NA.22
PubChem Substance ID:
UNSPSC Code:
12352100
MDL number:
Form:
solid
InChI
1S/C8H5NO2/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4H,(H,10,11)
SMILES string
OC(=O)c1ccccc1C#N
InChI key
DTNSDCJFTHMDAK-UHFFFAOYSA-N
grade
technical grade
form
solid
mp
212 °C (lit.)
functional group
carboxylic acid, nitrile
Application
2-Cyanobenzoic acid may be used to synthesize phthalamidine.
Reactant involved in the synthesis of:
Reactant involved in:
- T-box riboswitch antiterminator RNA-binding oxazolidinone derivatives
- Benzoate modified β-cyclodextrin derivatives
- Pyrrolo[1,2-f]triazines for use as JAK2 inhibitors
Reactant involved in:
- Decarboxylation
- Decarboxylative halogenation
- Protodecarboxylation
General description
2-Cyanobenzoic acid can be prepared from phthalic anhydride. Mass spectrophotometry, NMR, IR are extremely useful techniques to determine the ring-chain tautomeric equilibrium of 2-cyanobenzoic acid in all three phases. The standard (p° = 0.1MPa) molar enthalpy of formation of 2-cyanobenzoic acid is -(150.7 ± 2.0) kJ.mol-1.
Storage Class
11 - Combustible Solids
wgk
WGK 3
flash_point_f
Not applicable
flash_point_c
Not applicable
ppe
Eyeshields, Gloves, type N95 (US)
Regulatory Information
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Standard molar enthalpies of formation of 2-, 3-and 4-cyanobenzoic acids.
da Silva MAVR, et al.
The Journal of Chemical Thermodynamics, 40(8), 1226-1231 (2008)
Experimental Study of Tautomeric Equilibria of 2-Cyanobenzoic Acids in Gas, Solution and Solid Phase.
Iglesias DA, et al.
Journal of Applied Solution Chemistry and Modeling, 1(2), 113-113 (2012)
The Study of Novel Synthetic Method of 2-Cyanobenzo.
Yang YS, et al.
Guangzhou Chemical Industry/ Guangzhou Huagong, 22, 016-016 (2011)
Studies on the syntheses of heterocyclic compounds. CCIV. Ring contraction in the catalytic hydrogenation of 3-oximino-4-oxoisocarbostyril.
Kametani T, et al.
Chemical & Pharmaceutical Bulletin, 15(12), 1916-1921 (1967)
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