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CAS 1056196-56-5

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Also known as: 1056196-56-5, 3',4',5'-trifluoro-2-nitro-1,1'-biphenyl, 3,4,5-trifluoro-2'-nitrobiphenyl, 2-nitro-3',4',5'-trifluorobiphenyl, Schembl1558911, Lfadbbpcvqxylw-uhfffaoysa-n

Molecular Formula

C₁₂H₆F₃NO₂

Molecular Weight

253.18 g/mol

InChI Key

LFADBBPCVQXYLW-UHFFFAOYSA-N

CAS 1056196-56-5

1 2D Structure

CAS 1056196-56-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1,2,3-trifluoro-5-(2-nitrophenyl)benzene

2.1.2 InChI

InChI=1S/C12H6F3NO2/c13-9-5-7(6-10(14)12(9)15)8-3-1-2-4-11(8)16(17)18/h1-6H

2.1.3 InChI Key

LFADBBPCVQXYLW-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC=C(C(=C1)C2=CC(=C(C(=C2)F)F)F)[N+](=O)[O-]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1056196-56-5

2. 3',4',5'-trifluoro-2-nitro-1,1'-biphenyl

3. 3,4,5-trifluoro-2'-nitrobiphenyl

4. 2-nitro-3',4',5'-trifluorobiphenyl

5. Schembl1558911

6. Lfadbbpcvqxylw-uhfffaoysa-n

7. Dtxsid301276916

8. Ac9501

9. Mfcd32215004

10. Sy261968

11. 1,2,3-trifluoro-5-(2-nitrophenyl)benzene

12. 3?,4?,5?-trifluoro-2-nitro-1,1?-biphenyl

13. 3 Inverted Exclamation Mark ,4 Inverted Exclamation Mark ,5 Inverted Exclamation Mark -trifluoro-2-nitro-1,1 Inverted Exclamation Mark -biphenyl

2.3 Create Date

2011-04-04

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₆F₃NO₂
Molecular Weight	253.18 g/mol
XLogP3	3.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	45.8
Heavy Atom Count	18
Formal Charge	0
Complexity	298
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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