2-Chlorotoluene

C₇H₇ClCAS 95-49-8126.58 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: 1.0826 g/mL (at 20 °C)
Melting point: −35.59 °C
Boiling point: 158.97 °C
Flash point: 43 °C (closed cup)
Water solubility: miscible
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[1]), via PubChem.

Precautionary statements

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

Identifiers

CAS number

95-49-8

SMILES

Cc1ccccc1Cl

InChIKey

IBSQPLPBRSHTTG-UHFFFAOYSA-N

InChI

InChI=1S/C7H7Cl/c1-6-4-2-3-5-7(6)8/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 (dd, J = 7.7, 1.6 Hz, 1H), 7.16 (m, J = 7.7, 1.6 Hz, 1H), 7.16 (m, J = 7.7, 1.6 Hz, 1H), 7.13 (m, J = 7.7, 1.6 Hz, 1H), 2.35 (s, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 137.9, 135.5, 130.1, 128.5, 126.5, 126.3, 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.