CAS 401-78-5 | 3-Bromobenzotrifluoride | CAS Number 401-78-5

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401-78-5 | 3-Bromobenzotrifluoride

CAS No: 401-78-5 Catalog No: AG0039BE MDL No:MFCD00000380

Product Description

Catalog Number:

AG0039BE

Chemical Name:

3-Bromobenzotrifluoride

CAS Number:

401-78-5

Molecular Formula:

C7H4BrF3

Molecular Weight:

225.0059

MDL Number:

MFCD00000380

IUPAC Name:

1-bromo-3-(trifluoromethyl)benzene

InChI:

InChI=1S/C7H4BrF3/c8-6-3-1-2-5(4-6)7(9,10)11/h1-4H

InChI Key:

NNMBNYHMJRJUBC-UHFFFAOYSA-N

SMILES:

Brc1cccc(c1)C(F)(F)F

EC Number:

206-932-6

NSC Number:

9468

Properties

Complexity:

132

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

223.945g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

225.008g/mol

Monoisotopic Mass:

223.945g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

0A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

Literature

Title	Journal
4-Meth-oxy-2-nitro-4'-(trifluoro-meth-yl)biphen-yl.	Acta crystallographica. Section E, Structure reports online 20111101
5,5-Bis(4-methoxy-phen-yl)-2,8-bis-[3-(trifluoro-meth-yl)phen-yl]-5H-cyclo-penta-[2,1-b:3,4-b']dipyridine.	Acta crystallographica. Section E, Structure reports online 20081101