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| CAS No.: | 1546-95-8 |
|---|---|
| Name: | 7H-Dodecafluoroheptanoic acid |
| Article Data: | 11 |
| Molecular Structure: | |
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| Formula: | C7H2F12O2 |
| Molecular Weight: | 346.073 |
| Synonyms: | 2,2,3,3,4,4,5,5,6,6,7,7-Dodecafluoroheptanoicacid;7H-Dodecafluoroheptanoic acid;7H-Perfluoroheptanoic acid;w-Hydroperfluoroenanthic acid;w-Hydroperfluoroheptanoic acid;w-Monohydroperfluoroheptanoic acid; |
| EINECS: | 216-283-0 |
| Density: | 1.69 g/cm3 |
| Melting Point: | 32-36 ºC |
| Boiling Point: | 188.1 °C at 760 mmHg |
| Flash Point: | 67.6 °C |
| Hazard Symbols: |
 C
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| Risk Codes: | 22-34 |
| Safety: | 26-27-36/37/39-45 |
| Transport Information: | UN 3261 |
| PSA: | 37.30000 |
| LogP: | 3.51260 |
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Specification
The CAS register number of 7H-Dodecafluoroheptanoic acid is 1546-95-8. It also can be called as omega-Monohydroperfluoroheptanoic acid and the systematic name about this chemical is 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoic acid. Its molecular formula is C7H2F12O2 and molecular weight is 346.07.
Physical properties about 7H-Dodecafluoroheptanoic acid are: (1)ACD/LogP: 5.82; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 2.09; (4)ACD/LogD (pH 7.4): 2.07; (5)ACD/BCF (pH 5.5): 2.91; (6)ACD/BCF (pH 7.4): 2.79; (7)ACD/KOC (pH 5.5): 6.5; (8)ACD/KOC (pH 7.4): 6.24; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 26.3Å2; (13)Index of Refraction: 1.295; (14)Molar Refractivity: 37.79 cm3; (15)Molar Volume: 204.6 cm3; (16)Surface Tension: 17.6 dyne/cm; (17)Density: 1.69 g/cm3; (18)Flash Point: 67.6 °C; (19)Enthalpy of Vaporization: 46.78 kJ/mol; (20)Boiling Point: 188.1 °C at 760 mmHg; (21)Vapour Pressure: 0.272 mmHg at 25°C.
Uses of 7H-Dodecafluoroheptanoic acid: It reacts to get 1H,12H-tetracosafluoro-dodecane and 1-chloro-1H,6H-dodecafluoro-hexane. This reaction needs solvent acetonitrile. The yield is 52 %.
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When you are using this chemical, please be cautious about it as the following:
It is harmful if swallowed and causes burns. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. In case of contact with clothing, take off immediately all contaminated clothing. People must wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
People can use the following data to convert to the molecule structure.
1.SMILES: FC(F)(C(F)(F)C(=O)O)C(F)(F)C(F)(F)C(F)(F)C(F)F
2.InChI: InChI=1/C7H2F12O2/c8-1(9)3(10,11)5(14,15)7(18,19)6(16,17)4(12,13)2(20)21/h1H,(H,20,21)
3.InChIKey: JZHDEEOTEUVLHR-UHFFFAOYAA
4.Std. InChI: InChI=1S/C7H2F12O2/c8-1(9)3(10,11)5(14,15)7(18,19)6(16,17)4(12,13)2(20)21/h1H,(H,20,21)
The following are the toxicity data which has been tested.
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 296mg/kg (296mg/kg) | Zeitschrift fuer die Gesamte Hygiene und Ihre Grenzgebiete. Vol. 26, Pg. 9, 1980. | |
| rat | LD50 | oral | 1440mg/kg (1440mg/kg) | Zeitschrift fuer die Gesamte Hygiene und Ihre Grenzgebiete. Vol. 26, Pg. 9, 1980. |