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| CAS No.: | 128495-46-5 |
|---|---|
| Name: | 4-FLUORO-3-METHOXYBENZALDEHYDE |
| Molecular Structure: | |
|
|
|
| Formula: | C8H7FO2 |
| Molecular Weight: | 154.141 |
| Synonyms: | 3-Methoxy-4-fluorobenzaldehyde;4-Fluoro-m-anisaldehyde;Jsp001772;MolPort-000-155-637; |
| EINECS: | 603-276-6 |
| Density: | 1.192 g/cm3 |
| Melting Point: | 58-62 °C |
| Boiling Point: | 246.3 °C at 760 mmHg |
| Flash Point: | 99.8 °C |
| Solubility: | insoluble in water |
| Appearance: | white solid |
| Hazard Symbols: |
 Xn,  Xi
|
| Risk Codes: | 22-37/38-41-36/37/38 |
| Safety: | 26-36 |
| PSA: | 26.30000 |
| LogP: | 1.64680 |
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Specification
The 4-Fluoro-3-methoxy-benzaldehyde with CAS registry number of 128495-46-5 is also known as Benzaldehyde,4-fluoro-3-methoxy-. The IUPAC name and product name are the same. It belongs to product categories ofAromatic Aldehydes & Derivatives (substituted); Benzaldehyde; Adehydes, Acetals & Ketones; Anisoles, Alkyloxy Compounds & Phenylacetates; Fluorine Compounds; Aldehydes; C8; Carbonyl Compounds. In addition, the formula is C8H7FO2 and the molecular weight is 154.14. This chemical is a white solid and should be stored in sealed containers in cool, dry place and away from oxidizing agents and air.
Physical properties about 4-Fluoro-3-methoxy-benzaldehyde are: (1)ACD/LogP: 1.47; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.47; (4)ACD/LogD (pH 7.4): 1.47; (5)ACD/BCF (pH 5.5): 7.65; (6)ACD/BCF (pH 7.4): 7.65; (7)ACD/KOC (pH 5.5): 149.38; (8)ACD/KOC (pH 7.4): 149.38; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.525; (13)Molar Refractivity: 39.67 cm3; (14)Molar Volume: 129.3 cm3; (15)Surface Tension: 35.7 dyne/cm; (16)Density: 1.192 g/cm3; (17)Flash Point: 99.8 °C; (18)Enthalpy of Vaporization: 48.35 kJ/mol; (19)Boiling Point: 246.3 °C at 760 mmHg; (20)Vapour Pressure: 0.0273 mmHg at 25 °C.
Preparation of 4-Fluoro-3-methoxy-benzaldehyde: it is prepared by reaction of 4-fluoro-3-methoxybenzyl alcohol. The reaction needs reagent pyridinium chlorochromate and solvent CH2Cl2 for 2 hours. The yield is about 95%.
Uses of 4-Fluoro-3-methoxy-benzaldehyde: it is used to produce 4-fluoro-3-hydroxybenzaldehyde. The reaction occurs with reagent BBr3 and solvent CH2Cl2 at -70 °C. The yield is about 34%.
When you are using this chemical, please be cautious about it. As a chemical, it is irritating to eyes, respiratory system and skin. It's harmful if swallowed and has risk of serious damage to eyes. During using it, wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1. Canonical SMILES: COC1=C(C=CC(=C1)C=O)F
2. InChI: InChI=1S/C8H7FO2/c1-11-8-4-6(5-10)2-3-7(8)9/h2-5H,1H3
3. InChIKey: NALVGTOMKSKFFV-UHFFFAOYSA-N