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| CAS No.: | 96516-31-3 |
|---|---|
| Name: | 2-Chloro-3-fluorobenzaldehyde |
| Article Data: | 2 |
| Molecular Structure: | |
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|
|
| Formula: | C7H4ClFO |
| Molecular Weight: | 158.56 |
| Synonyms: | 2-CHLORO-3-FLUOROBENZALDEHYDE |
| Density: | 1.352 g/cm3 |
| Melting Point: | 29-32℃ |
| Boiling Point: | 210.995 °C at 760 mmHg |
| Flash Point: | 81.407 °C |
| Appearance: | Clear colourless to light yellow liquid |
| Hazard Symbols: |
 Xn
|
| PSA: | 17.07000 |
| LogP: | 2.29160 |
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Specification
The IUPAC name of this chemical is 2-chloro-3-fluorobenzaldehyde. With the CAS registry number 96516-31-3, it is also named as benzaldehyde, 2-chloro-3-fluoro-. The product's categories are Benzaldehyde; Aromatic Aldehydes & Derivatives (substituted). It is clear colourless to light yellow liquid which the formula is C7H4ClFO.
The other characteristics of 2-Chloro-3-fluorobenzaldehyde can be summarized as: (1)ACD/LogP: 2.60; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.597; (4)ACD/LogD (pH 7.4): 2.597; (5)ACD/BCF (pH 5.5): 55.437; (6)ACD/BCF (pH 7.4): 55.437; (7)ACD/KOC (pH 5.5): 616.343; (8)ACD/KOC (pH 7.4): 616.343; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.56; (13)Molar Refractivity: 37.895 cm3; (14)Molar Volume: 117.26 cm3; (15)Polarizability: 15.023×10-24 cm3; (16)Surface Tension: 40.235 dyne/cm; (17)Enthalpy of Vaporization: 44.728 kJ/mol; (18)Vapour Pressure: 0.187 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Exact Mass: 157.993471; (21)MonoIsotopic Mass: 157.993471; (22)Topological Polar Surface Area: 17.1; (23)Heavy Atom Count: 10; (24)Complexity: 129.
People can use the following data to convert to the molecule structure.
1. SMILES:c1cc(c(c(c1)F)Cl)C=O
2. InChI:InChI=1/C7H4ClFO/c8-7-5(4-10)2-1-3-6(7)9/h1-4H
3. InChIKey:PIZVRLVKXWEMGO-UHFFFAOYAG
4. Std. InChI:InChI=1S/C7H4ClFO/c8-7-5(4-10)2-1-3-6(7)9/h1-4H
5. Std. InChIKey:PIZVRLVKXWEMGO-UHFFFAOYSA-N