CAS No.52771-21-8,3-(Trifluoromethoxy)benzaldehyde Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	52771-21-8
Name:	3-(Trifluoromethoxy)benzaldehyde
Article Data:	8

Formula:	C₈H₅F₃O₂
Molecular Weight:	190.122
Synonyms:	Benzaldehyde, 3-(trifluoromethoxy)-;3-(Trifluoromethyloxy)benzaldehyde;
EINECS:	-0
Density:	1.343 g/cm³
Melting Point:	450°C
Boiling Point:	186.9 °C at 760 mmHg
Flash Point:	72.8 °C
Appearance:	clear yellow liquid
Hazard Symbols:	Xn,Xi
Risk Codes:	36/37/38-36/38-22
Safety:	26-36/37/39-37/39
PSA:	26.30000
LogP:	2.39770

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Specification

The IUPAC name of 3-(Trifluoromethyloxy)benzaldehyde is 3-(trifluoromethoxy)benzaldehyde. With the CAS registry number 52771-21-8, it is also named as Benzaldehyde, 3-(trifluoromethoxy)-. The product's categories are Aromatic Aldehydes & Derivatives (substituted); Benzene series; Benzaldehyde; Aldehydes; C8; Carbonyl Compounds; Benzaldehyde series. Besides, it is clear yellow liquid, which should be stored in sealed container in a cool, dry place. And you should ensure that the workplaces have good ventilation or exhaust device. In addition, it is air sensitive.

The other characteristics of 3-(Trifluoromethyloxy)benzaldehyde can be summarized as: (1)ACD/LogP: 2.68; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.68; (4)ACD/LogD (pH 7.4): 2.68; (5)ACD/BCF (pH 5.5): 64.2; (6)ACD/BCF (pH 7.4): 64.2; (7)ACD/KOC (pH 5.5): 684.59; (8)ACD/KOC (pH 7.4): 684.59; (9)H bond acceptors: 2; (10)H bond donors: 0; (11)Freely Rotating Bonds: 2; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.479; (14)Molar Refractivity: 40.14 cm³; (15)Molar Volume: 141.4 cm³; (16)Polarizability: 15.91×10^-24cm³; (17)Surface Tension: 30.5 dyne/cm; (18)Density: 1.343 g/cm³; (19)Flash Point: 72.8 °C; (20)Enthalpy of Vaporization: 42.31 kJ/mol; (21)Boiling Point: 186.9 °C at 760 mmHg; (22)Vapour Pressure: 0.648 mmHg at 25 °C.

When you are using this chemical, please be cautious about it as the following: it is harmful if swallowed. And it is also irritating to eyes, respiratory system and skin. You should wear suitable protective clothing, gloves and eye/face protection when use it. Moreover, in case of contact with eyes, please rinse immediately with plenty of water and seek medical advice.

People can use the following data to convert to the molecule structure.
(1)SMILES:FC(F)(F)Oc1cc(ccc1)C=O
(2)InChI:InChI=1/C8H5F3O2/c9-8(10,11)13-7-3-1-2-6(4-7)5-12/h1-5H
(3)InChIKey:FQEVHRCPXFKJHF-UHFFFAOYAV
(4)Std. InChI:InChI=1S/C8H5F3O2/c9-8(10,11)13-7-3-1-2-6(4-7)5-12/h1-5H
(5)Std. InChIKey:FQEVHRCPXFKJHF-UHFFFAOYSA-N