Basic information
- Name:
Butanal,4,4,4-trifluoro-
- Superlist Name:
- 4,4,4-Trifluorobutyraldehyde
- CAS No.:
406-87-1
- Molecular Structure:
- Formula:
- C4H5F3O
- Molecular Weight:
- 126.08
- Synonyms:
- 3-(Trifluoromethyl)propanal;4,4,4-Trifluorobutanal;Butyraldehyde,4,4,4-trifluoro- (8CI);
- Density:
- 1.164 g/cm3
- Boiling Point:
- 60.3 °C at 760 mmHg
- Flash Point:
- -3.606 °C
- Hazard Symbols:
F, 
Xi- Risk Codes:
- 36/37/38
- Safety Description:
- 26-36 Details
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Specification
The CAS register number of Butanal,4,4,4-trifluoro- is 406-87-1. It also can be called as 4,4,4-Trifluorocrotononitrile and the systematic name about this chemical is 4,4,4-trifluorobutanal. The molecular formula about this chemical is C4H5F3O and the molecular weight is 126.08.
Physical properties about Butanal,4,4,4-trifluoro- are: (1)ACD/LogP: 1.03; (2)ACD/LogD (pH 5.5): 1.02; (3)ACD/LogD (pH 7.4): 1.02; (4)ACD/BCF (pH 5.5): 3.54; (5)ACD/BCF (pH 7.4): 3.54; (6)ACD/KOC (pH 5.5): 86.02; (7)ACD/KOC (pH 7.4): 86.02; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 17.07Å2; (11)Index of Refraction: 1.315; (12)Molar Refractivity: 21.22 cm3; (13)Molar Volume: 108.2 cm3; (14)Polarizability: 8.41x10-24cm3; (15)Surface Tension: 18.2 dyne/cm; (16)Enthalpy of Vaporization: 30.28 kJ/mol; (17)Boiling Point: 60.3 °C at 760 mmHg; (18)Vapour Pressure: 194 mmHg at 25°C.
Preparation: this chemical can be prepared by ethoxyethene and 2-(2,2,2-trifluoro-ethylazo)-prop-2-yl hydroperoxide. The reaction temperature is 50 ℃. The yield is about 70%.
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Uses of Butanal,4,4,4-trifluoro-: it can be used to produce 1-Pyrrolidyl-4,4,4-trifluoro-1-butene with pyrrolidine at ambient temperature. This reaction will need reagent K2CO3. The yield is about 65%.
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When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)CCC=O
(2)InChI: InChI=1/C4H5F3O/c5-4(6,7)2-1-3-8/h3H,1-2H2
(3)InChIKey: SCJCDNUXDWFVFI-UHFFFAOYAP
(4)Std. InChI: InChI=1S/C4H5F3O/c5-4(6,7)2-1-3-8/h3H,1-2H2
(5)Std. InChIKey: SCJCDNUXDWFVFI-UHFFFAOYSA-N