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| CAS No.: | 183065-68-1 |
|---|---|
| Name: | 4-Bromo-2,6-difluorobenzoic acid |
| Article Data: | 13 |
| Molecular Structure: | |
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| Formula: | C7H3BrF2O2 |
| Molecular Weight: | 237 |
| Synonyms: | 2,6-Difluoro-4-bromobenzoicacid;4-bromo-2,6-difluoro-benzoic acid; |
| EINECS: | 457-940-3 |
| Density: | 1.873 g/cm3 |
| Melting Point: | 201-203 °C |
| Boiling Point: | 271.686 °C at 760 mmHg |
| Flash Point: | 118.112 °C |
| Appearance: | Off-white crystal |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 22-36/37/38 |
| Safety: | 26-37 |
| PSA: | 37.30000 |
| LogP: | 2.42550 |
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Specification
The Benzoicacid, 4-bromo-2,6-difluoro-, with the CAS registry number 183065-68-1, has the systematic name of 4-bromo-2,6-difluoro-benzoic acid. It is a kind of off-white crystal, and belongs to the following product categories: Multisubstituted Benzene; Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Benzoic acid. And the molecular formula of this chemical is C7H3BrF2O2.
The physical properties of Benzoicacid, 4-bromo-2,6-difluoro- are as following: (1)ACD/LogP: 2.19; (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: 2; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 37.3 Å2; (11)Index of Refraction: 1.559; (12)Molar Refractivity: 40.861 cm3; (13)Molar Volume: 126.567 cm3; (14)Polarizability: 16.198×10-24cm3; (15)Surface Tension: 48.581 dyne/cm; (16)Density: 1.873 g/cm3; (17)Flash Point: 118.112 °C; (18)Enthalpy of Vaporization: 53.867 kJ/mol; (19)Boiling Point: 271.686 °C at 760 mmHg; (20)Vapour Pressure: 0.003 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: c1c(cc(c(c1F)C(=O)O)F)Br
(2)InChI: InChI=1/C7H3BrF2O2/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2H,(H,11,12)
(3)InChIKey: IRHPJGPQWZEZRX-UHFFFAOYAE