3,4-Dichlorotoluene

C7H6Cl2CAS 95-75-0161.03 g/mol

Open in Covalent MOL file
ClCl
Aryl halide

Properties

Molecular formula
C7H6Cl2
Molar mass
161.03 g/mol
Exact mass
159.9847 Da
Density
1.2541 g/mL (at 20 °C)
Melting point
−15.2 °C
Boiling point
208.9 °C
logP
3.30Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 0
Rotatable bonds
0

Hazards

Warning
Irritant (GHS07)Environmental Hazard (GHS09)

Aggregated from 56 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P273, P301+P317, P330, P391, P501

Identifiers

CAS number
95-75-0
SMILES
Cc1ccc(Cl)c(Cl)c1
InChIKey
WYUIWKFIFOJVKW-UHFFFAOYSA-N
InChI
InChI=1S/C7H6Cl2/c1-5-2-3-6(8)7(9)4-5/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 (d, J = 7.7 Hz, 1H), 7.19 (d, J = 1.6 Hz, 1H), 7.07 (dd, J = 7.7, 1.6 Hz, 1H), 2.35 (s, 3H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 136.7, 134.9, 132.1, 130.3, 129.5, 128.1, 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, 1,2-dichloro-4-methyl-
  • Toluene, 3,4-dichloro-
  • 1,2-Dichloro-4-methylbenzene
  • NSC 8765

Work with 3,4-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-M-xylene95-66-968 % similar Chloro-p-xylene95-72-764 % similar 1-Chloro-2-fluoro-4-methylbenzene5527-94-663 % similar 2-Bromo-1-chloro-4-methylbenzene57310-39-163 % similar 2-Chloro-5-methylphenol615-74-763 % similar 2-Chloro-5-methylaniline95-81-863 % similar 2-Chloro-1-iodo-4-methylbenzene116632-42-958 % similar 2-Chloro-1-fluoro-4-methylbenzene1513-25-358 % 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 2,5-Dichlorotoluene19398-61-9 2,3-Dichlorotoluene32768-54-0 2-Chlorobenzyl chloride611-19-8 m,alpha-Dichlorotoluene620-20-2 2,4-Dichlorotoluene95-73-8 Benzal chloride98-87-3

Elsewhere

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