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| CAS No.: | 394-01-4 |
|---|---|
| Name: | 4-Fluoro-2-nitrobenzoic acid |
| Molecular Structure: | |
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| Formula: | C7H4FNO4 |
| Molecular Weight: | 185.111 |
| Synonyms: | 2-Nitro-4-fluorobenzoicacid;Benzoic acid, 4-fluoro-2-nitro-; |
| EINECS: | 206-890-9 |
| Density: | 1.568 g/cm3 |
| Melting Point: | 147-148 °C |
| Boiling Point: | 343.8 °C at 760 mmHg |
| Flash Point: | 161.7 °C |
| Appearance: | white to light yellow crystal powder |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 83.12000 |
| LogP: | 1.95530 |
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Specification
The Benzoic acid,4-fluoro-2-nitro-, with the CAS registry number 394-01-4 and EINECS registry number 206-890-9, has the systematic name of 4-fluoro-2-nitrobenzoic acid. And the molecular formula of this chemical is C7H4FNO4. It is a kind of white to light yellow crystal powder, and belongs to the following product categories: Fine chemical & Intermediates; Blocks; Carboxes; Fluoro Compounds; Nitro Compounds; Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Benzene series; Benzoic acid; C7; Carbonyl Compounds; Carboxylic Acids.
The physical properties of Benzoic acid,4-fluoro-2-nitro- are as following: (1)ACD/LogP: 1.63; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.31; (4)ACD/LogD (pH 7.4): -1.51; (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: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 72.12 Å2; (13)Index of Refraction: 1.588; (14)Molar Refractivity: 39.72 cm3; (15)Molar Volume: 118 cm3; (16)Polarizability: 15.74×10-24cm3; (17)Surface Tension: 62.6 dyne/cm; (18)Density: 1.568 g/cm3; (19)Flash Point: 161.7 °C; (20)Enthalpy of Vaporization: 62.02 kJ/mol; (21)Boiling Point: 343.8 °C at 760 mmHg; (22)Vapour Pressure: 2.63E-05 mmHg at 25°C.
You should be cautious while dealing with this chemical. It irritates eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1c(cc(F)cc1)[N+]([O-])=O
(2)InChI: InChI=1/C7H4FNO4/c8-4-1-2-5(7(10)11)6(3-4)9(12)13/h1-3H,(H,10,11)
(3)InChIKey: YLUCXHMYRQUERW-UHFFFAOYAU