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CAS No.: | 1000339-51-4 |
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Name: | 3-Fluoro-2-nitrobenzoic acid |
Molecular Structure: | |
Formula: | C7H4FNO4 |
Molecular Weight: | 185.11 |
Synonyms: | Benzoic acid, 3-fluoro-2-nitro-; |
Density: | 1.568 g/cm3 |
Boiling Point: | 354.2 °C at 760 mmHg |
Flash Point: | 168 °C |
Hazard Symbols: | Xi |
PSA: | 83.12000 |
LogP: | 1.95530 |
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The 3-Fluoro-2-nitrobenzoic acid, with the CAS registry number 1000339-51-4, is also known as Benzoic acid, 3-fluoro-2-nitro-. This chemical's molecular formula is C7H4FNO4 and molecular weight is 185.11.
Physical properties of 3-Fluoro-2-nitrobenzoic acid are: (1)ACD/LogP: 1.52; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 5; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 83.12 Å2; (11)Index of Refraction: 1.588; (12)Molar Refractivity: 39.72 cm3; (13)Molar Volume: 118 cm3; (14)Polarizability: 15.74×10-24 cm3; (15)Surface Tension: 62.6 dyne/cm; (16)Density: 1.568 g/cm3; (17)Flash Point: 168 °C; (18)Enthalpy of Vaporization: 63.23 kJ/mol; (19)Boiling Point: 354.2 °C at 760 mmHg; (20)Vapour Pressure: 1.25E-05 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=N(=O)c1c(cccc1F)C(O)=O
(2)InChI: InChI=1/C7H4FNO4/c8-5-3-1-2-4(7(10)11)6(5)9(12)13/h1-3H,(H,10,11)
(3)InChIKey: DTGONJAUUOWYGB-UHFFFAOYAA