CAS No.102684-91-3,2-Bromo-5-(trifluoromethyl)benzaldehyde Suppliers

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Basic Information

Molecular Structure:
CAS No.:	102684-91-3
Name:	2-Bromo-5-(trifluoromethyl)benzaldehyde
Article Data:	14

Formula:	C₈H₄OBrF₃
Molecular Weight:	253.018
Synonyms:	2-Bromo-5-(trifluoromethyl)benzaldehyde;6-Bromo-α,α,α-trifluoro-m-tolualdehyde;
Density:	1.677 g/cm³
Boiling Point:	239.1 °C at 760 mmHg
Flash Point:	98.4 °C
Hazard Symbols:	Xi
PSA:	17.07000
LogP:	3.28040

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Specification

The systematic name of Benzaldehyde,2-bromo-5-(trifluoromethyl)- is 2-bromo-5-(trifluoromethyl)benzaldehyde. With the CAS registry number 102684-91-3, it is also named as 6-Bromo-α,α,α-trifluoro-m-tolualdehyde. The product's categories are Aryl; Organohalides. In addition, its molecular formula is C₈H₄OBrF₃ and its molecular weight is 253.02.

The other characteristics of Benzaldehyde,2-bromo-5-(trifluoromethyl)- can be summarized as: (1)ACD/LogP: 3.03; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.03; (4)ACD/LogD (pH 7.4): 3.03; (5)ACD/BCF (pH 5.5): 118.1; (6)ACD/BCF (pH 7.4): 118.1; (7)ACD/KOC (pH 5.5): 1059.08; (8)ACD/KOC (pH 7.4): 1059.08; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 17.07 Å²; (13)Index of Refraction: 1.517; (14)Molar Refractivity: 45.67 cm³; (15)Molar Volume: 150.7 cm³; (16)Polarizability: 18.1×10^-24cm³; (17)Surface Tension: 32.4 dyne/cm; (18)Density: 1.677 g/cm³; (19)Flash Point: 98.4 °C; (20)Enthalpy of Vaporization: 47.6 kJ/mol; (21)Boiling Point: 239.1 °C at 760 mmHg; (22)Vapour Pressure: 0.0408 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=Cc1cc(ccc1Br)C(F)(F)F
(2)InChI: InChI=1/C8H4BrF3O/c9-7-2-1-6(8(10,11)12)3-5(7)4-13/h1-4H
(3)InChIKey: CSOBJYGHQOLWOD-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C8H4BrF3O/c9-7-2-1-6(8(10,11)12)3-5(7)4-13/h1-4H
(5)Std. InChIKey: CSOBJYGHQOLWOD-UHFFFAOYSA-N