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| CAS No.: | 852181-00-1 |
|---|---|
| Name: | 2-BROMOMETHYL-3,4-DIHYDRO-2H-CHROMEN |
| Molecular Structure: | |
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| Formula: | C10H11BrO |
| Molecular Weight: | 227.101 |
| Synonyms: | 2-(bromomethyl)chroman;2-(bromomethyl)-3,4-dihydro-2H-chromene;2H-1-Benzopyran, 2-(bromomethyl)-3,4-dihydro-;2-Bromomethylchroman;2-bromomethyl-chroman; |
| Density: | 1.405 g/cm3 |
| Boiling Point: | 300.6 °C at 760 mmHg |
| Flash Point: | 118.7 °C |
| PSA: | 9.23000 |
| LogP: | 2.77510 |
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Specification
The 2-Bromomethylchroman, with the cas registry number 852181-00-1, has the IUPAC name of 2-(bromomethyl)-3,4-dihydro-2H-chromene. It belongs to the categories of Building Blocks and Chromone. And the molecular formula of the chemical is C10H11BrO.
The characteristics of this chemical are as followings: (1)ACD/LogP: 3.49; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.49; (4)ACD/LogD (pH 7.4): 3.49; (5)#H bond acceptors: 1; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 1; (8)Index of Refraction: 1.562; (9)Molar Refractivity: 52.45 cm3; (10)Molar Volume: 161.5 cm3; (11)Polarizability: 20.79×10-24cm3; (12)Surface Tension: 43.3 dyne/cm; (13)Density: 1.405 g/cm3; (14)Flash Point: 118.7 °C; (15)Enthalpy of Vaporization: 51.9 kJ/mol; (16)Boiling Point: 300.6 °C at 760 mmHg; (17)Vapour Pressure: 0.00198 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: BrCC1CCc2ccccc2O1
(2)InChI: InChI=1/C10H11BrO/c11-7-9-6-5-8-3-1-2-4-10(8)12-9/h1-4,9H,5-7H2
(3)InChIKey: FQPRCEFOQRTXQL-UHFFFAOYAT