2,5-Dichlorotoluene

C7H6Cl2CAS 19398-61-9161.02 g/mol

Open in Covalent MOL file
ClCl
Aryl halide

Properties

Molecular formula
C7H6Cl2
Molar mass
161.02 g/mol
Exact mass
159.9847 Da
Melting point
5 °C
Boiling point
200 °C
logP
3.30Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 0
Rotatable bonds
0

Hazards

Warning
Irritant (GHS07)

Aggregated from 82 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P271, P304+P340, P317

Identifiers

CAS number
19398-61-9
SMILES
Cc1cc(Cl)ccc1Cl
InChIKey
KFAKZJUYBOYVKA-UHFFFAOYSA-N
InChI
InChI=1S/C7H6Cl2/c1-5-4-6(8)2-3-7(5)9/h2-4H,1H3
Characterization data

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

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.26 (m, J = 7.7 Hz, 1H), 7.19 (d, J = 1.6 Hz, 1H), 7.16 (m, J = 7.7, 1.6 Hz, 1H), 2.35 (s, 3H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 138.9, 133.5, 132.7, 130.3, 129.5, 126.7, 19.8.
[M + H]+
[M + H]+ Calcd for C7H7Cl2 160.9919
[M + Na]+
[M + Na]+ Calcd for C7H6Cl2Na 182.9739
[M − H]−
[M − H]− Calcd for C7H5Cl2 158.9774
Elemental analysis
Anal. Calcd for C7H6Cl2: C, 52.21; H, 3.76.

Weigh it out

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Names and synonyms

4 names
  • Benzene, 1,4-dichloro-2-methyl-
  • Toluene, 2,5-dichloro-
  • 1,4-Dichloro-2-methylbenzene
  • NSC 86117

Work with 2,5-Dichlorotoluene

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-Chloro-1,2-dimethylbenzene615-60-165 % similar 4-Chloro-M-xylene95-66-960 % similar 1-Chloro-4-iodo-2-methylbenzene116632-41-858 % similar 4-Chloro-1-iodo-2-methylbenzene23399-70-458 % similar 4-Chloro-o-toluidine95-69-258 % similar 4-Chloro-1-methoxy-2-methylbenzene3260-85-357 % similar 1,2,4-Trichlorobenzene120-82-157 % similar 1-Bromo-4-chloro-2-methylbenzene14495-51-356 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Chlorobenzyl chloride104-83-6 2,6-Dichlorotoluene118-69-4 2,3-Dichlorotoluene32768-54-0 2-Chlorobenzyl chloride611-19-8 m,alpha-Dichlorotoluene620-20-2 2,4-Dichlorotoluene95-73-8 3,4-Dichlorotoluene95-75-0 Benzal chloride98-87-3

Elsewhere

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