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| CAS No.: | 90050-59-2 |
|---|---|
| Name: | 5-Bromo-2-methylbenzaldehyde |
| Article Data: | 18 |
| Molecular Structure: | |
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| Formula: | C8H7BrO |
| Molecular Weight: | 199.047 |
| Synonyms: | o-Tolualdehyde,5-bromo- (7CI);5-Bromo-2-methylbenzaldehyde; |
| Density: | 1.49g/cm3 |
| Melting Point: | 45.0 to 49.0 °C |
| Boiling Point: | 258.388 °C at 760 mmHg |
| Flash Point: | 93.207 °C |
| PSA: | 17.07000 |
| LogP: | 2.57000 |
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Specification
The Benzaldehyde,5-bromo-2-methyl-, with CAS registry number 90050-59-2, belongs to the following product category: Miscellaneous. It has the systematic name of 5-Bromo-2-methylbenzaldehyde. And the chemical formula of this chemical is C8H7BrO.
Physical properties of Benzaldehyde,5-bromo-2-methyl-: (1)ACD/LogP: 3.51; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 107; (6)ACD/BCF (pH 7.4): 107; (7)ACD/KOC (pH 5.5): 988; (8)ACD/KOC (pH 7.4): 988; (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: 1.597; (14)Molar Refractivity: 45.521 cm3; (15)Molar Volume: 133.559 cm3; (16)Polarizability: 18.046×10-24cm3; (17)Surface Tension: 42.231 dyne/cm; (18)Enthalpy of Vaporization: 49.599 kJ/mol; (19)Vapour Pressure: 0.014 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Brc1cc(C=O)c(cc1)C
(2)InChI: InChI=1/C8H7BrO/c1-6-2-3-8(9)4-7(6)5-10/h2-5H,1H3
(3)InChIKey: YILPAIKZHXATHY-UHFFFAOYAC
(4)Std. InChI: InChI=1S/C8H7BrO/c1-6-2-3-8(9)4-7(6)5-10/h2-5H,1H3
(5)Std. InChIKey: YILPAIKZHXATHY-UHFFFAOYSA-N