Basic Information | Post buying leads | Suppliers |
Name |
2-(4-Chloromethylphenyl)-5-methyl-1,3,4-oxadiazole |
EINECS | N/A |
CAS No. | 79383-00-9 | Density | 1.242 g/cm3 |
PSA | 38.92000 | LogP | 2.78380 |
Solubility | N/A | Melting Point |
N/A |
Formula | C10H9ClN2O | Boiling Point | 345.1 °C at 760 mmHg |
Molecular Weight | 208.64 | Flash Point | 162.5 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
2-(4-Chloromethylphenyl)-5-methyl-1,3,4-oxadiazole; |
The systematic name of 2-(4-Chloromethylphenyl)-5-methyl-1,3,4-oxadiazole is 1,3,4-oxadiazole, 2-[4-(chloromethyl)phenyl]-5-methyl-. With the CAS registry number 79383-00-9, it is also named as 1,3,4-Oxadiazole,2-[4-(chloromethyl)phenyl]-5-methyl-. The product's category is heterocycle, its molecular formula is C10H9ClN2O and its molecular weight is 208.64.
The other characteristics of 2-(4-Chloromethylphenyl)-5-methyl-1,3,4-oxadiazole can be summarized as: (1)ACD/LogP: 0.83; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.83; (4)ACD/LogD (pH 7.4): 0.83; (5)ACD/BCF (pH 5.5): 2.53; (6)ACD/BCF (pH 7.4): 2.53; (7)ACD/KOC (pH 5.5): 67.73; (8)ACD/KOC (pH 7.4): 67.73; (9)H bond acceptors: 3; (10)H bond donors: 0; (11)Freely Rotating Bonds: 2; (12)Index of Refraction: 1.555; (13)Molar Refractivity: 53.91 cm3; (14)Molar Volume: 167.9 cm3; (15)Surface Tension: 45.3 dyne/cm; (16)Density: 1.242 g/cm3; (17)Flash Point: 162.5 °C; (18)Enthalpy of Vaporization: 56.59 kJ/mol; (19)Boiling Point: 345.1 °C at 760 mmHg; (20)Vapour Pressure: 0.000125 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES:Cc1nnc(o1)c2ccc(cc2)CCl
(2)InChI:InChI=1/C10H9ClN2O/c1-7-12-13-10(14-7)9-4-2-8(6-11)3-5-9/h2-5H,6H2,1H3
(3)InChIKey:CLTPTRKSYKZWDD-UHFFFAOYAH
(4)Std. InChI:InChI=1S/C10H9ClN2O/c1-7-12-13-10(14-7)9-4-2-8(6-11)3-5-9/h2-5H,6H2,1H3
(5)Std. InChIKey:CLTPTRKSYKZWDD-UHFFFAOYSA-N