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| CAS No.: | 1020717-99-0 |
|---|---|
| Name: | 4-Bromo-5-fluoro-2-nitrobenzoic acid |
| Molecular Structure: | |
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| Formula: | C7H3BrFNO4 |
| Molecular Weight: | 264.008 |
| Synonyms: | 2-Nitro-4-Bromo-5-fluorobenzoic acid;Benzoic acid, 4-bromo-5-fluoro-2-nitro-; |
| Density: | 1.967 g/cm3 |
| Boiling Point: | 367.576 °C at 760 mmHg |
| Flash Point: | 176.104 °C |
| PSA: | 83.12000 |
| LogP: | 2.71780 |
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Specification
The systematic name of 4-Bromo-5-fluoro-2-nitrobenzoic acid is 4-bromo-5-fluoro-2-nitro-benzoic acid. With the CAS registry number 1020717-99-0, it is also named as 2-Nitro-4-Bromo-5-fluorobenzoic acid. In addition, its molecular formula is C7H3BrFNO4 and its molecular weight is 264.0054.
The other characteristics of 4-Bromo-5-fluoro-2-nitrobenzoic acid can be summarized as: (1)ACD/LogP: 2.17; (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: 1.624; (12)Molar Refractivity: 47.412 cm3; (13)Molar Volume: 134.199 cm3; (14)Polarizability: 18.796×10-24cm3; (15)Surface Tension: 66.001 dyne/cm; (16)Density: 1.967 g/cm3; (17)Flash Point: 176.104 °C; (18)Enthalpy of Vaporization: 64.793 kJ/mol; (19)Boiling Point: 367.576 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: c1c(c(cc(c1F)Br)[N+](=O)[O-])C(=O)O
(2)InChI: InChI=1/C7H3BrFNO4/c8-4-2-6(10(13)14)3(7(11)12)1-5(4)9/h1-2H,(H,11,12)
(3)InChIKey: JZVCMOJSPCGLTC-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C7H3BrFNO4/c8-4-2-6(10(13)14)3(7(11)12)1-5(4)9/h1-2H,(H,11,12)
(5)Std. InChIKey: JZVCMOJSPCGLTC-UHFFFAOYSA-N