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Name |
Benzaldehyde,4-bromo-3,5-dimethyl- |
EINECS | N/A |
CAS No. | 400822-47-1 | Density | 1.422g/cm3 |
PSA | 17.07000 | LogP | 2.87840 |
Solubility | N/A | Melting Point |
N/A |
Formula | C9H9BrO | Boiling Point | 279.576°C at 760 mmHg |
Molecular Weight | 213.074 | Flash Point | 85.701°C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
4-Bromo-3,5-dimethylbenzaldehyde; |
Article Data | 10 |
The Benzaldehyde,4-bromo-3,5-dimethyl- is an organic compound with the formula C9H9BrO. With the CAS registry number 400822-47-1, the IUPAC name of this chemical is 4-bromo-3,5-dimethylbenzaldehyde.
Physical properties about Benzaldehyde,4-bromo-3,5-dimethyl- are: (1)ACD/LogP: 3.81; (2)ACD/LogD (pH 5.5): 3; (3)ACD/LogD (pH 7.4): 3; (4)ACD/BCF (pH 5.5): 265; (5)ACD/BCF (pH 7.4): 265; (6)ACD/KOC (pH 5.5): 1890; (7)ACD/KOC (pH 7.4): 1890; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 17.07 Å2; (11)Index of Refraction: 1.587; (12)Molar Refractivity: 50.346 cm3; (13)Molar Volume: 149.834 cm3; (14)Polarizability: 19.959×10-24cm3; (15)Surface Tension: 40.556 dyne/cm; (16)Density: 1.422 g/cm3; (17)Flash Point: 85.701 °C; (18)Enthalpy of Vaporization: 51.827 kJ/mol; (19)Boiling Point: 279.576 °C at 760 mmHg; (20)Vapour Pressure: 0.004 mmHg at 25°C.
Preparation: this chemical can be prepared by N,N-dimethyl-formamide and 2,5-dibromo-1,3-dimethyl-benzene. This reaction will need reagent nBuLi and solvent diethyl ether, hexane. The reaction time is 35 min with reaction temperature of -78 °C. The yield is about 79%.
Uses of Benzaldehyde,4-bromo-3,5-dimethyl-: it can be used to produce 4-bromo-3,5-dimethyl-benzaldehyde oxime and 4-bromo-3,5-dimethyl-benzonitrile by heating. It will need reagent hydroxylamine hydrochloride, pyridine and solvent toluene with reaction time of 2 hours. The yield is about 56%.
You can still convert the following datas into molecular structure:
(1)SMILES: Cc1cc(C=O)cc(C)c1Br
(2)InChI: InChI=1/C9H9BrO/c1-6-3-8(5-11)4-7(2)9(6)10/h3-5H,1-2H3
(3)InChIKey: USONNBCBJMNJIU-UHFFFAOYAK
(4)Std. InChI: InChI=1S/C9H9BrO/c1-6-3-8(5-11)4-7(2)9(6)10/h3-5H,1-2H3
(5)Std. InChIKey: USONNBCBJMNJIU-UHFFFAOYSA-N