alpha-Chloro-2-methyl-3-nitrotoluene

C₈H₈ClNO₂CAS 60468-54-4185.61 g/mol

Open in Covalent MOL file

Alkyl halide Nitro

Properties

Molecular formula: C₈H₈ClNO₂
Molar mass: 185.61 g/mol
Exact mass: 185.0244 Da
Melting point: 43–44 °C
logP: 2.64Crippen estimate
Polar surface area: 43.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Hazards

Danger

H314 Causes severe skin burns and eye damage100% of notifiers
H318 Causes serious eye damage95.2% of notifiers
H335 May cause respiratory irritation92.9% of notifiers

Aggregated from 42 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P363, P403+P233, P405, P501

Identifiers

CAS number

60468-54-4

SMILES

Cc1c(CCl)cccc1[N+](=O)[O-]

InChIKey

XZNDXQGZPOZITR-UHFFFAOYSA-N

InChI

InChI=1S/C8H8ClNO2/c1-6-7(5-9)3-2-4-8(6)10(11)12/h2-4H,5H2,1H3

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 8.20 (dd, J = 7.7, 1.6 Hz, 1H), 7.63 (dd, J = 7.7, 1.6 Hz, 1H), 7.41 (t, J = 7.7 Hz, 1H), 4.62 (s, 2H), 2.35 (s, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 148.9, 139.1, 134.3, 132.4, 126.6, 122.8, 47.5, 19.8.

[M + H]+

[M + H]+ Calcd for C8H9ClNO2 186.0316

[M + Na]+

[M + Na]+ Calcd for C8H8ClNNaO2 208.0136

[M − H]−

[M − H]− Calcd for C8H7ClNO2 184.0171

Elemental analysis

Anal. Calcd for C8H8ClNO2: C, 51.77; H, 4.34; N, 7.55.