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CAS No.: | 352-91-0 |
---|---|
Name: | 1-Bromo-3-fluoropropane |
Article Data: | 12 |
Molecular Structure: | |
Formula: | C3H6BrF |
Molecular Weight: | 140.983 |
Synonyms: | 1-Fluoro-3-bromopropane;3-Bromo-1-fluoropropane;3-Fluoro-1-bromopropane;3-Fluoropropyl bromide; |
Density: | 1.458 g/cm3 |
Boiling Point: | 101.2 °C at 760 mmHg |
Flash Point: | 16.4 °C |
Appearance: | clear colorless liquid |
Hazard Symbols: | F,T,N,Xn |
Risk Codes: | 10-36/37/38-59-22-20/21/22 |
Safety: | 23-36/37/39-59-26-36-16 |
Transport Information: | UN 1993 3/PG 3 |
PSA: | 0.00000 |
LogP: | 1.74090 |
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The Propane,1-bromo-3-fluoro- (6CI,8CI,9CI), with the CAS registry number 352-91-0, has the systematic name and IUPAC name of 1-bromo-3-fluoropropane. It is a kind of clear colorless liquid, and the molecular formula of the chemical is C3H6BrF.
The characteristics of Propane,1-bromo-3-fluoro- (6CI,8CI,9CI) are as followings: (1)ACD/LogP: 1.69; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.69; (4)ACD/LogD (pH 7.4): 1.69; (5)ACD/BCF (pH 5.5): 11.3; (6)ACD/BCF (pH 7.4): 11.3; (7)ACD/KOC (pH 5.5): 197.39; (8)ACD/KOC (pH 7.4): 197.39; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 0 Å2; (13)Index of Refraction: 1.407; (14)Molar Refractivity: 23.84 cm3; (15)Molar Volume: 96.6 cm3; (16)Polarizability: 9.45×10-24cm3; (17)Surface Tension: 23.6 dyne/cm; (18)Density: 1.458 g/cm3; (19)Flash Point: 16.4 °C; (20)Enthalpy of Vaporization: 32.64 kJ/mol; (21)Boiling Point: 101.2 °C at 760 mmHg; (22)Vapour Pressure: 40.9 mmHg at 25°C.
Uses of Propane,1-bromo-3-fluoro- (6CI,8CI,9CI): It can react with 4-[(pentafluorophenoxy)methyl]piperidine to produce 1-(3-fluoropropyl)-4-[(pentafluorophenoxy)methyl]piperidine. This reaction will need reagent K2CO3, and the menstruum CH2Cl2. The reaction time is 24 hours with ambient temperature, and the yield is about 62%.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: BrCCCF
(2)InChI: InChI=1/C3H6BrF/c4-2-1-3-5/h1-3H2
(3)InChIKey: VNHWPVLQRKKKRY-UHFFFAOYAL
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intraperitoneal | > 100mg/kg (100mg/kg) | Nature. Vol. 174, Pg. 737, 1954. | |
mouse | LD50 | subcutaneous | > 100mg/kg (100mg/kg) | Compilation of LD50 Values of New Drugs. |