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| CAS No.: | 13047-01-3 |
|---|---|
| Name: | 3-BROMO-TETRAHYDRO-PYRAN |
| Article Data: | 4 |
| Molecular Structure: | |
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| Formula: | C5H9BrO |
| Molecular Weight: | 165.03 |
| Synonyms: | Pyran,3-bromotetrahydro- (6CI,7CI,8CI);3-Bromooxane;3-Bromotetrahydro-2H-pyran;3-Bromotetrahydropyran; |
| Density: | 1.475 g/cm3 |
| Boiling Point: | 178 °C at 760 mmHg |
| Flash Point: | 69.2 °C |
| PSA: | 9.23000 |
| LogP: | 1.56030 |
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Specification
This chemical is called 3-Bromotetrahydro-2H-pyran, and its systematic name is 3-bromotetrahydro-2H-pyran. With the molecular formula of C5H9BrO, its molecular weight is 165.03. The CAS registry number of this chemical is 13047-01-3.
Other characteristics of the 3-Bromotetrahydro-2H-pyran can be summarised as followings: (1)ACD/LogP: 1.04; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.04; (4)ACD/LogD (pH 7.4): 1.04; (5)ACD/BCF (pH 5.5): 3.64; (6)ACD/BCF (pH 7.4): 3.64; (7)ACD/KOC (pH 5.5): 87.74; (8)ACD/KOC (pH 7.4): 87.74; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0 ; (12)Index of Refraction: 1.491; (13)Molar Refractivity: 32.45 cm3; (14)Molar Volume: 111.8 cm3; (15)Polarizability: 12.86×10-24cm3; (16)Surface Tension: 34.8 dyne/cm; (17)Density: 1.475 g/cm3; (18)Flash Point: 69.2 °C; (19)Enthalpy of Vaporization: 39.73 kJ/mol; (20)Boiling Point: 178 °C at 760 mmHg; (21)Vapour Pressure: 1.37 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: BrC1CCCOC1
2.InChI: InChI=1/C5H9BrO/c6-5-2-1-3-7-4-5/h5H,1-4H2
3.InChIKey: FQBAAVZEEPNKMR-UHFFFAOYAI