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The 1-Bromo-6-fluoro-hexane, with the CAS registry number 373-28-4, is also known as 6-Fluorohexyl bromide. This chemical's molecular formula is C6H12BrF and molecular weight is 183.06. What's more, its IUPAC name is 1-Bromo-6-fluorohexane. Its classification codes are: Drug/Therapeutic Agent.
Physical properties of 1-Bromo-6-fluoro-hexane are: (1)ACD/LogP: 3.03; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.03; (4)ACD/LogD (pH 7.4): 3.03; (5)ACD/BCF (pH 5.5): 117.84; (6)ACD/BCF (pH 7.4): 117.84; (7)ACD/KOC (pH 5.5): 1057.37; (8)ACD/KOC (pH 7.4): 1057.37; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 0 Å2; (13)Index of Refraction: 1.429; (14)Molar Refractivity: 37.74 cm3; (15)Molar Volume: 146.2 cm3; (16)Polarizability: 14.96×10-24 cm3; (17)Surface Tension: 26.7 dyne/cm; (18)Density: 1.252 g/cm3; (19)Flash Point: 64.9 °C; (20)Enthalpy of Vaporization: 39.9 kJ/mol; (21)Boiling Point: 179.8 °C at 760 mmHg; (22)Vapour Pressure: 1.25 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C(CCCBr)CCF
(2)InChI: InChI=1S/C6H12BrF/c7-5-3-1-2-4-6-8/h1-6H2
(3)InChIKey: CNCUKGDUDOASDV-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intraperitoneal | 13mg/kg (13mg/kg) | Journal of Organic Chemistry. Vol. 21, Pg. 748, 1956. | |
mouse | LD50 | subcutaneous | 13mg/kg (13mg/kg) | Compilation of LD50 Values of New Drugs. |