4-Chlorotoluene

C7H7ClCAS 106-43-4126.58 g/mol

Open in Covalent MOL file
Cl
Aryl halide

Properties

Molecular formula
C7H7Cl
Molar mass
126.58 g/mol
Exact mass
126.0236 Da
Density
1.0697 g/mL (at 20 °C)
Melting point
7.5 °C
Boiling point
162.4 °C
Water solubility
100 mg/L (20 °C)
logP
2.65Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 0
Rotatable bonds
0

Hazards

Warning
Irritant (GHS07)Environmental Hazard (GHS09)

Harmonised EU classification (CLP Annex VI, index 602-040-00-X[3]), via PubChem.

Precautionary statements

P261, P271, P273, P304+P340, P317, P391, P501

Identifiers

CAS number
106-43-4
SMILES
Cc1ccc(Cl)cc1
InChIKey
NPDACUSDTOMAMK-UHFFFAOYSA-N
InChI
InChI=1S/C7H7Cl/c1-6-2-4-7(8)5-3-6/h2-5H,1H3
Characterization data

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

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.28 (d, J = 7.7 Hz, 2H), 7.16 (d, J = 7.7 Hz, 2H), 2.35 (s, 3H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 135.7, 131.9, 130.1, 128.5, 19.8.
[M + H]+
[M + H]+ Calcd for C7H8Cl 127.0309
[M + Na]+
[M + Na]+ Calcd for C7H7ClNa 149.0128
[M − H]−
[M − H]− Calcd for C7H6Cl 125.0164
Elemental analysis
Anal. Calcd for C7H7Cl: C, 66.42; H, 5.57.

Weigh it out

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

Names and synonyms

15 names · show all
  • Benzene, 1-chloro-4-methyl-
  • para-Chlorotoluene
  • p-Chloromethylbenzene
  • p-Methylchlorobenzene
  • 1-Methyl-4-chlorobenzene
  • 4-Methylphenyl chloride
  • 4-Tolyl chloride
  • 4-Methylchlorobenzene
  • NSC 404114
  • 4-Methyl-1-chlorobenzene
  • Toluene, p-chloro-
  • 1-Chloro-4-methylbenzene
  • 4-Chloro-1-methylbenzene
  • p-Chlorotoluene
  • p-Tolyl chloride

Work with 4-Chlorotoluene

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

p-Xylene106-42-360 % similar 1,4-Dichlorobenzene106-46-760 % similar 5-Chloro-2-methylpyridine72093-07-352 % similar Bis(p-chlorophenyl)disulfide1142-19-450 % similar Tri-p-tolylamine1159-53-150 % similar 4,4′-Dichlorobiphenyl2050-68-250 % similar 1-Chloro-3,5-dimethylbenzene556-97-850 % similar Di-p-tolyl613-33-250 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Benzyl chloride100-44-7 3-Chlorotoluene108-41-8 2-Chlorotoluene95-49-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook