CAS 113170-71-1|4-Amino-3-bromo-5-nitrobenzotrifluoride|2-bromo-6-nitro-4-(trifluoromethyl)aniline|2-bromo-6-nitro-4-(trifluoromethyl)aniline|4-Amino-3-bromo-5-nitrobenzotrifluoride 98%|2-Bromo-6-ni...

General Information

Structure

Molecular Formula

C₇H₄BrF₃N₂O₂

Molecular Mass

285.0180696

Exact Mass

283.94082404

Charge

InChI

InChI=1S/C7H4BrF3N2O2/c8-4-1-3(7(9,10)11)2-5(6(4)12)13(14)15/h1-2H,12H2

InChIKey

ZUZMWPRSGJTLHW-UHFFFAOYSA-N

Canonic Smiles

[O-][N+](=O)c1cc(cc(c1N)Br)C(F)(F)F

Isomeric Smiles

c1(c(c(cc(c1)C(F)(F)F)[N+](=O)[O-])N)Br

Calculated Properties

JChem

Acid pKa

13.8112955

H Acceptors

H Donor

LogD (pH = 5.5)

3.3809052

LogD (pH = 7.4)

3.380905

Log P

3.3809052

Molar Refractivity

50.6754

Polarizability

18.048607

Polar Surface Area

69.16

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Synonyms

4-Amino-3-bromo-5-nitrobenzotrifluoride4-Amino-3-bromo-5-nitrobenzotrifluoride 98%2-Bromo-6-nitro-4-(trifluoromethyl)aniline2-溴-6-硝基-4-(三氟甲基)苯胺2-Bromo-6-nitro-4-(trifluoromethyl)aniline2-bromo-6-nitro-4-(trifluoromethyl)aniline4-Amino-3-bromo-5-nitrobenzotrifluoride

IUPAC Traditional name

2-bromo-6-nitro-4-(trifluoromethyl)aniline

IUPAC name

2-bromo-6-nitro-4-(trifluoromethyl)aniline

Names and Identifiers

Registration numbers

CAS Number

113170-71-1

MDL Number

MFCD00042151

EC Number

000-000-0