CAS No.95668-20-5,3-NITRO-4-(TRIFLUOROMETHOXY)BROMOBENZENE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	95668-20-5
Name:	3-NITRO-4-(TRIFLUOROMETHOXY)BROMOBENZENE

Formula:	C₇H₃BrF₃NO₃
Molecular Weight:	286.005
Synonyms:	4-Bromo-2-nitro-1-(trifluoromethoxy)benzene;
Density:	1.812 g/cm³
Boiling Point:	258.148 °C at 760 mmHg
Flash Point:	109.924 °C
Hazard Symbols:	Xi
PSA:	55.05000
LogP:	3.77910

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Specification

The Benzene,4-bromo-2-nitro-1-(trifluoromethoxy)- is an organic compound with the formula C₇H₃BrF₃NO₃. The systematic name of this chemical is 4-bromo-2-nitro-1-(trifluoromethoxy)benzene. With the CAS registry number 95668-20-5, it is also named as 3-Nitro-4-(trifluoromethoxy)bromobenzene.

The other characteristics of Benzene,4-bromo-2-nitro-1-(trifluoromethoxy)- can be summarized as: (1)ACD/LogP: 3.60; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.6; (4)ACD/LogD (pH 7.4): 3.6; (5)ACD/BCF (pH 5.5): 321.12; (6)ACD/BCF (pH 7.4): 321.12; (7)ACD/KOC (pH 5.5): 2167.1; (8)ACD/KOC (pH 7.4): 2167.1; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 55.05 Å²; (13)Index of Refraction: 1.515; (14)Molar Refractivity: 47.62 cm³; (15)Molar Volume: 157.8 cm³; (16)Polarizability: 18.87×10^-24 cm³; (17)Surface Tension: 38.6 dyne/cm; (18)Density: 1.811 g/cm³; (19)Flash Point: 109.9 °C ; (20)Enthalpy of Vaporization: 47.57 kJ/mol; (21)Boiling Point: 258.1 °C at 760 mmHg; (22)Vapour Pressure: 0.0225 mmHg at 25°C.

People can use the following data to convert to the molecule structure.
1. SMILES:Brc1cc(c(OC(F)(F)F)cc1)[N+]([O-])=O
2. InChI:InChI=1/C7H3BrF3NO3/c8-4-1-2-6(15-7(9,10)11)5(3-4)12(13)14/h1-3H
3. InChIKey:OIGUXYDXDJIDCY-UHFFFAOYAT
4. Std. InChI:InChI=1S/C7H3BrF3NO3/c8-4-1-2-6(15-7(9,10)11)5(3-4)12(13)14/h1-3H
5. Std. InChIKey:OIGUXYDXDJIDCY-UHFFFAOYSA-N