3-Chlorotoluene

C₇H₇ClCAS 108-41-8126.58 g/mol

Open in Covalent MOL file

Aryl halide

Properties

Molecular formula: C₇H₇Cl
Molar mass: 126.58 g/mol
Exact mass: 126.0236 Da
Density: 1.0722 g/mL (at 20 °C)
Melting point: −47.8 °C
Boiling point: 161.8 °C
Flash point: 52.2 °C
logP: 2.65Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 0

Hazards

Warning

H332 Harmful if inhaledAcute toxicity, inhalation
H411 Toxic to aquatic life with long lasting effectsHazardous to the aquatic environment, long-term hazard

Harmonised EU classification (CLP Annex VI, index 602-040-00-X[2]), via PubChem.

Precautionary statements

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

Identifiers

CAS number

108-41-8

SMILES

Cc1cccc(Cl)c1

InChIKey

OSOUNOBYRMOXQQ-UHFFFAOYSA-N

InChI

InChI=1S/C7H7Cl/c1-6-3-2-4-7(8)5-6/h2-5H,1H3

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.23 (m, J = 7.7 Hz, 1H), 7.21 (t, J = 1.6 Hz, 1H), 7.18 (m, J = 7.7, 1.6 Hz, 1H), 7.09 (dt, J = 7.7, 1.6 Hz, 1H), 2.35 (s, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 138.7, 134.7, 129.3, 129.3, 127.1, 125.7, 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.