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| CAS No.: | 25026-64-6 |
|---|---|
| Name: | 3-CHLORO-5-FLUOROBENZOIC ACID |
| Molecular Structure: | |
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| Formula: | C7H4ClFO2 |
| Molecular Weight: | 174.559 |
| Synonyms: | RARECHEM AL BE 1247;SALOR-INT L300977-1EA;BUTTPARK 19\01-65;3-CHLORO-5-FLUOROBENZOIC ACID;3-FLUORO-5-CHLOROBNZOIC ACID;3-Chloro-5-fluorobenzoic acid,97%;3-Chloro-5-fluorobenzoic acid, 97% 5GR;3-CHLORO-5-FLUOROBENZOIC ACID |
| Density: | 1.477 g/cm3 |
| Melting Point: | 203-205?°C (dec.)(lit.) |
| Boiling Point: | 274.9 °C at 760 mmHg |
| Flash Point: | 120 °C |
| Appearance: | off-white to beige crystalline powder and granules |
| Hazard Symbols: |
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| Risk Codes: | 36/37/38 |
| Safety: | 26-37/39 |
| PSA: | 37.30000 |
| LogP: | 2.17730 |
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Specification
This chemical is called Benzoic acid, 3-chloro-5-fluoro-, and its systematic name is 3-chloro-5-fluorobenzoic acid. With the molecular formula of C7H4ClFO2, its molecular weight is 174.56. The CAS registry number of this chemical is 25026-64-6. Additionally, its product category is Benzoic Acid.
Other characteristics of the Benzoic acid, 3-chloro-5-fluoro- can be summarised as followings: (1)ACD/LogP: 2.73; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.75; (4)ACD/LogD (pH 7.4): -0.35; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 7.57; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.557; (14)Molar Refractivity: 38.07 cm3; (15)Molar Volume: 118.1 cm3; (16)Polarizability: 15.09×10-24cm3; (17)Surface Tension: 48.9 dyne/cm; (18)Density: 1.477 g/cm3; (19)Flash Point: 120 °C; (20)Enthalpy of Vaporization: 54.22 kJ/mol; (21)Boiling Point: 274.9 °C at 760 mmHg; (22)Vapour Pressure: 0.00255 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. 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)cc(Cl)c1
2.InChI: InChI=1/C7H4ClFO2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,(H,10,11)
3.InChIKey: QFMRANWPGGSNHS-UHFFFAOYAR