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CAS No.: | 404-15-9 |
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Name: | 1-ACETOXY-4-FLUOROBENZENE |
Article Data: | 2 |
Molecular Structure: | |
Formula: | C8H7FO2 |
Molecular Weight: | 154.141 |
Synonyms: | Phenyl fluoroacetate;Aceticacid, fluoro-, phenyl ester (6CI,8CI,9CI);Fluoroacetic acid phenyl ester;Phenyl 2-fluoroacetate;AC1L1TX1;AC1Q61MP;CID9829;AR-1L0469;LS-12181; |
EINECS: | 206-972-4 |
Density: | 1.163 g/cm3 |
Boiling Point: | 199.6 °C at 760 mmHg |
Flash Point: | 72.8 °C |
Risk Codes: | 36/37/38 |
Safety: | 26-36/37/39 |
PSA: | 26.30000 |
LogP: | 1.75100 |
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The Acetic acid, 2-fluoro-,phenyl ester with CAS registry number of 404-15-9 is also known as Fluoroacetic acid phenyl ester. The IUPAC name is Phenyl 2-fluoroacetate. In addition, the formula is C8H7FO2 and the molecular weight is 154.14.
Physical properties about Acetic acid, 2-fluoro-,phenyl ester are: (1)ACD/LogP: 1.61; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.61; (4)ACD/LogD (pH 7.4): 1.61; (5)ACD/BCF (pH 5.5): 9.93; (6)ACD/BCF (pH 7.4): 9.93; (7)ACD/KOC (pH 5.5): 179.99; (8)ACD/KOC (pH 7.4): 179.99; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 26.3Å2; (13)Index of Refraction: 1.481; (14)Molar Refractivity: 37.75 cm3; (15)Molar Volume: 132.5 cm3; (16)Polarizability: 14.96×10-24cm3; (17)Surface Tension: 33.2 dyne/cm; (18)Density: 1.163 g/cm3; (19)Flash Point: 72.8 °C; (20)Enthalpy of Vaporization: 43.58 kJ/mol; (21)Boiling Point: 199.6 °C at 760 mmHg; (22)Vapour Pressure: 0.338 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
1. SMILES: O=C(Oc1ccccc1)CF
2. InChI: InChI=1/C8H7FO2/c9-6-8(10)11-7-4-2-1-3-5-7/h1-5H,6H2
3. InChIKey: HSLTXXUPJDQIFD-UHFFFAOYAP
4. Std. InChI: InChI=1S/C8H7FO2/c9-6-8(10)11-7-4-2-1-3-5-7/h1-5H,6H2
5. Std. InChIKey: HSLTXXUPJDQIFD-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | subcutaneous | 6mg/kg (6mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Journal of the Chemical Society. Vol. -, Pg. 1773, 1948. |