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| CAS No.: | 20372-63-8 |
|---|---|
| Name: | 4,5-Difluoro-2-nitrobenzoic acid |
| Molecular Structure: | |
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| Formula: | C7H3F2NO4 |
| Molecular Weight: | 203.102 |
| Synonyms: | 2-Nitro-4.5-Difluoro benzoic acid;3,4-Difluoro-6-Nitrobenzoic Acid;Benzoic acid, 4,5-difluoro-2-nitro-; |
| EINECS: | 1533716-785-6 |
| Density: | 1.661 g/cm3 |
| Melting Point: | 165-167 °C |
| Boiling Point: | 349.7 °C at 760 mmHg |
| Flash Point: | 165.3 °C |
| Appearance: | powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26 |
| PSA: | 83.12000 |
| LogP: | 2.09440 |
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Specification
The 4,5-Difluoro-2-nitrobenzoic acid, with the CAS registry number 20372-63-8, belongs to the following product categories: Acids and Derivatives; Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Benzoic acid; API intermediates; C7; Carbonyl Compounds; Carboxylic Acids. And the molecular formula of this chemical is C7H3F2NO4.
The physical properties of 4,5-Difluoro-2-nitrobenzoic acid are as following: (1)ACD/LogP: 1.61; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.42; (4)ACD/LogD (pH 7.4): -1.54; (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: 1.563; (14)Molar Refractivity: 39.71 cm3; (15)Molar Volume: 122.2 cm3; (16)Polarizability: 15.74×10-24cm3; (17)Surface Tension: 59.2 dyne/cm; (18)Density: 1.661 g/cm3; (19)Flash Point: 165.3 °C; (20)Enthalpy of Vaporization: 62.71 kJ/mol; (21)Boiling Point: 349.7 °C at 760 mmHg; (22)Vapour Pressure: 1.73E-05 mmHg at 25°C.
You should be cautious while dealing with this chemical. It irritates eyes, respiratory system and skin. Therefore, 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: Fc1cc(C(=O)O)c(cc1F)[N+]([O-])=O
(2)InChI: InChI=1/C7H3F2NO4/c8-4-1-3(7(11)12)6(10(13)14)2-5(4)9/h1-2H,(H,11,12)
(3)InChIKey: HGGRAOYTQNFGGN-UHFFFAOYAP