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| CAS No.: | 5544-60-5 |
|---|---|
| Name: | 4-BENZYLOXYBENZYL BROMIDE |
| Molecular Structure: | |
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| Formula: | C14H13BrO |
| Molecular Weight: | 277.161 |
| Synonyms: | Ether,benzyl a-bromo-p-tolyl (7CI,8CI);1-Benzyloxy-4-bromomethylbenzene;4-Benzyloxybenzyl bromide; |
| Density: | 1.361 g/cm3 |
| Melting Point: | 83-85 °C |
| Boiling Point: | 366.024 ºC at 760 mmHg |
| Flash Point: | 143 ºC |
| PSA: | 9.23000 |
| LogP: | 4.16050 |
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Specification
The IUPAC name of 4-Benzyloxybenzyl bromide is 1-(bromomethyl)-4-phenylmethoxybenzene. With the CAS registry number 5544-60-5, it is also named as Benzene,1-(bromomethyl)-4-(phenylmethoxy)-. In addition, its molecular formula is C14H13BrO and molecular weight is 277.16.
The other characteristics of 4-Benzyloxybenzyl bromide can be summarized as: (1)ACD/LogP: 3.99; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4; (4)ACD/LogD (pH 7.4): 4; (5)ACD/BCF (pH 5.5): 1521; (6)ACD/BCF (pH 7.4): 1521; (7)ACD/KOC (pH 5.5): 6598; (8)ACD/KOC (pH 7.4): 6598; (9)H bond acceptors: 1; (10)H bond donors: 0; (11)Freely Rotating Bonds: 4; (12)Polar Surface Area: 9.23 Å2; (13)Index of Refraction: 1.604; (14)Molar Refractivity: 70.067 cm3; (15)Molar Volume: 203.63 cm3; (16)Polarizability: 27.777×10-24cm3; (17)Surface Tension: 44.198 dyne/cm; (18)Density: 1.361 g/cm3; (19)Flash Point: 143 °C; (20)Enthalpy of Vaporization: 58.831 kJ/mol; (21)Boiling Point: 366.024 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
SMILES:BrCc2ccc(OCc1ccccc1)cc2
InChI:InChI=1/C14H13BrO/c15-10-12-6-8-14(9-7-12)16-11-13-4-2-1-3-5-13/h1-9H,10-11H2
InChIKey:KHZAFUOYPXXJKO-UHFFFAOYAC
Std. InChI:InChI=1S/C14H13BrO/c15-10-12-6-8-14(9-7-12)16-11-13-4-2-1-3-5-13/h1-9H,10-11H2
Std. InChIKey:KHZAFUOYPXXJKO-UHFFFAOYSA-N