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| CAS No.: | 5779-93-1 |
|---|---|
| Name: | 2,3-Dimethylbenzaldehyde |
| Article Data: | 18 |
| Molecular Structure: | |
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| Formula: | C9H10O |
| Molecular Weight: | 134.178 |
| Synonyms: | Hemellitaldehyde;Benzaldehyde,2,3-dimethyl-; |
| EINECS: | 611-577-9 |
| Density: | 1.004 g/cm3 |
| Boiling Point: | 223.74 °C at 760 mmHg |
| Flash Point: | 95.739 °C |
| Appearance: | colorless transparent liquid |
| Hazard Symbols: |
 Xi
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| Safety: | 24/25 |
| PSA: | 17.07000 |
| LogP: | 2.11590 |
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Specification
The IUPAC name of this chemical is 2,3-dimethylbenzaldehyde. With the CAS registry number 5779-93-1, it is also named as Benzaldehyde, 2,3-dimethyl-. The product's categories are Aromatic Aldehydes & Derivatives (substituted); Benzaldehyde; Aldehydes; Carbonyl Compounds. It is colorless transparent liquid which is stable under normal temperature and pressure. Additionally, this chemical should be sealed in the container, avoided direct sunshine and stored in the cool and dry place.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.75; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.745; (4)ACD/LogD (pH 7.4): 2.745; (5)ACD/BCF (pH 5.5): 71.789; (6)ACD/BCF (pH 7.4): 71.789; (7)ACD/KOC (pH 5.5): 741.611; (8)ACD/KOC (pH 7.4): 741.611; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.551; (14)Molar Refractivity: 42.656 cm3; (15)Molar Volume: 133.65 cm3; (16)Surface Tension: 36.109 dyne/cm; (17)Enthalpy of Vaporization: 46.023 kJ/mol; (18)Vapour Pressure: 0.095 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Exact Mass: 134.073165; (21)MonoIsotopic Mass: 134.073165; (22)Topological Polar Surface Area: 17.1; (23)Heavy Atom Count: 10; (24)Complexity: 120.
Preparation of 2,3-Dimethylbenzaldehyde: It can be obtained by 5-t-butyl-2,3-dimethylbenzaldehyde. This reaction needs reagent AlCl3 and solvent benzene at ambient temperature. The reaction time is 48 hours. The yield is 65%.
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Uses of 2,3-Dimethylbenzaldehyde: It can react with malonic acid to get 3-(2,3-Dimethylphenyl)-propensaeure. This reaction needs reagents pyridine and piperidine at temperature of 80 °C. The reaction time is 48 hours. The yield is 90.7%.
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People can use the following data to convert to the molecule structure.
1. SMILES:Cc1cccc(c1C)C=O
2. InChI:InChI=1/C9H10O/c1-7-4-3-5-9(6-10)8(7)2/h3-6H,1-2H3
3. InChIKey:UIFVCPMLQXKEEU-UHFFFAOYAM