| Identification | |
| Name: | Benzaldehyde,3-iodo-4-methyl- |
| Synonyms: | 3-Iodo-4-methylbenzaldehyde;3-Iod-4-methylbenzaldehyd;benzaldehyde, 3-iodo-4-methyl-; |
| CAS: | 58586-55-3 |
| Molecular Formula: | C8H7IO |
| Molecular Weight: | 246.04505 |
| InChI: | InChI=1/C8H7IO/c1-6-2-3-7(5-10)4-8(6)9/h2-5H,1H3 |
| Molecular Structure: |  |
| Properties | |
| Density: | 1.764g/cm3 |
| Refractive index: | 1.648 |
| Specification: |
The 3-Iodo-4-methylbenzaldehyde with cas registry number of 58586-55-3, is also called 3-Iod-4-methylbenzaldehyd; benzaldehyde, 3-iodo-4-methyl-. Physical properties of 3-Iodo-4-methylbenzaldehyde: (1)ACD/LogP: 3.17; (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): 201; (6)ACD/BCF (pH 7.4): 201; (7)ACD/KOC (pH 5.5): 1547; (8)ACD/KOC (pH 7.4): 1547; (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: 1.648; (14)Molar Refractivity: 50.737 cm3; (15)Molar Volume: 139.447 cm3; (16)Polarizability: 20.114×10-24cm3; (17)Surface Tension: 47.241 dyne/cm; (18)Enthalpy of Vaporization: 52.292 kJ/mol; (19)Vapour Pressure: 0.003 mmHg at 25°C. You can still convert the following datas into molecular structure: (1)SMILES:Cc1ccc(C=O)cc1I; (2)InChI:InChI=1/C8H7IO/c1-6-2-3-7(5-10)4-8(6)9/h2-5H,1H3; (3)InChIKey:JAKBMXYECHUYEO-UHFFFAOYAD; (4)Std. InChI:InChI=1S/C8H7IO/c1-6-2-3-7(5-10)4-8(6)9/h2-5H,1H3; (5)Std. InChIKey:JAKBMXYECHUYEO-UHFFFAOYSA-N. |
| Safety Data | |
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