4,4'-Difluoro-1,1'-biphenyl

C12H8F2CAS 398-23-2190.19 g/mol

Open in Covalent MOL file
FF
Aryl halide

Properties

Molecular formula
C12H8F2
Molar mass
190.19 g/mol
Exact mass
190.0594 Da
Density
1.328 g/mL (at 25 °C)
Melting point
94.5 °C
Boiling point
254.5 °C
logP
3.63Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 0
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 76 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
398-23-2
SMILES
Fc1ccc(-c2ccc(F)cc2)cc1
InChIKey
PZDAAZQDQJGXSW-UHFFFAOYSA-N
InChI
InChI=1S/C12H8F2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.73 (dd, J = 7.7 Hz, J(H,F) = 5.5 Hz, 4H), 7.30 (dd, J = 7.7 Hz, J(H,F) = 8.8 Hz, 4H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 162.5 (d, J(C,F) = 245.0 Hz), 136.9 (d, J(C,F) = 3.2 Hz), 128.2 (d, J(C,F) = 8.0 Hz), 114.6 (d, J(C,F) = 21.0 Hz).
[M + H]+
[M + H]+ Calcd for C12H9F2 191.0667
[M + Na]+
[M + Na]+ Calcd for C12H8F2Na 213.0486
[M − H]−
[M − H]− Calcd for C12H7F2 189.0521
Elemental analysis
Anal. Calcd for C12H8F2: C, 75.78; H, 4.24.

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

9 names
  • 4,4′-Difluoro-1,1′-biphenyl
  • 1,1′-Biphenyl, 4,4′-difluoro-
  • Biphenyl, 4,4′-difluoro-
  • 4,4′-Difluorodiphenyl
  • 4,4′-Difluorobiphenyl
  • p,p′-Difluorobiphenyl
  • NSC 4173
  • 1-Fluoro-4-(4-fluorophenyl)benzene
  • 4,4'-Difluorobiphenyl

Reactions

Work with 4,4'-Difluoro-1,1'-biphenyl

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4-Fluorobiphenyl324-74-375 % similar 1,4-Difluorobenzene540-36-375 % similar 4′-Fluoro[1,1′-biphenyl]-4-amine324-93-667 % similar 4′-Fluoro[1,1′-biphenyl]-4-ol324-94-767 % similar 4-Bromo-4'-fluoro-1,1'-biphenyl398-21-067 % similar 4-(4-Fluorophenyl)phenylboronic acid140369-67-157 % similar 4'-Fluorobiphenyl-4-carbaldehyde60992-98-557 % similar Fluorobenzene462-06-653 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2,4-Difluoro-1,1'-biphenyl37847-52-2 2,2'-Difluoro-1,1'-biphenyl388-82-9 3,3'-Difluoro-1,1'-biphenyl396-64-5

Elsewhere

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