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| CAS No.: | 3839-22-3 |
|---|---|
| Name: | 2-CYANOBENZOIC ACID |
| Article Data: | 35 |
| Molecular Structure: | |
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| Formula: | C8H5NO2 |
| Molecular Weight: | 147.133 |
| Synonyms: | Benzoicacid, o-cyano- (6CI,7CI,8CI);2-Cyanobenzoic acid;NSC 193443;o-Carboxybenzonitrile;o-Cyanobenzoic acid; |
| Density: | 1.32g/cm3 |
| Melting Point: | 212 °C(lit.) |
| Boiling Point: | 341.9 °C at 760 mmHg |
| Flash Point: | 160.5 °C |
| Appearance: | Off-white needles |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 26-36/37/39-36 |
| PSA: | 61.09000 |
| LogP: | 1.25648 |
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Specification
The Benzoic acid, 2-cyano-, with CAS registry number 3839-22-3, belongs to the following product categories: (1)C8; (2)Carbonyl Compounds; (3)Carboxylic Acids. It has the systematic name of 2-cyanobenzoic acid. This chemical is a kind of off-white needles. And the chemical formula of this chemical is C8H5NO2.
Physical properties of Benzoic acid, 2-cyano-: (1)ACD/LogP: 1.10; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.19; (4)ACD/LogD (pH 7.4): -2.02; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 50.09 Å2; (13)Index of Refraction: 1.592; (14)Molar Refractivity: 37.59 cm3; (15)Molar Volume: 111 cm3; (16)Polarizability: 14.9×10-24cm3; (17)Surface Tension: 63.5 dyne/cm; (18)Density: 1.32 g/cm3; (19)Flash Point: 160.5 °C; (20)Enthalpy of Vaporization: 61.8 kJ/mol; (21)Boiling Point: 341.9 °C at 760 mmHg; (22)Vapour Pressure: 3.01E-05 mmHg at 25°C.
Preparation: this chemical can be prepared by 2-formyl-benzonitrile. This reaction will need reagent pyridinium hydrobromide perbromide and solvents acetic acid, H2O. The reaction temperature is 44.85 ℃.
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When you are using this chemical, please be cautious about it as the following:
The Benzoic acid, 2-cyano- irritates to eyes, respiratory system and skin. And this chemical is harmful by inhalation, in contact with skin and if swallowed. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1ccccc1C(=O)O
(2)InChI: InChI=1/C8H5NO2/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4H,(H,10,11)
(3)InChIKey: DTNSDCJFTHMDAK-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C8H5NO2/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4H,(H,10,11)
(5)Std. InChIKey: DTNSDCJFTHMDAK-UHFFFAOYSA-N