1-Chloro-2,5-dimethoxy-4-nitrobenzene

C₈H₈ClNO₄CAS 6940-53-0217.61 g/mol

Open in Covalent MOL file

Aryl halide Ether Nitro

Properties

Molecular formula: C₈H₈ClNO₄
Molar mass: 217.61 g/mol
Exact mass: 217.0142 Da
Melting point: 144–145 °C
logP: 2.27Crippen estimate
Polar surface area: 61.6 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 3

Hazards

Warning

H315 Causes skin irritation91.1% of notifiers
H319 Causes serious eye irritation91.1% of notifiers
H335 May cause respiratory irritation88.9% of notifiers

Aggregated from 45 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

6940-53-0

SMILES

COc1cc([N+](=O)[O-])c(OC)cc1Cl

InChIKey

ORLPGMKKCAEWOW-UHFFFAOYSA-N

InChI

InChI=1S/C8H8ClNO4/c1-13-7-4-6(10(11)12)8(14-2)3-5(7)9/h3-4H,1-2H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

5 names

Benzene, 1-chloro-2,5-dimethoxy-4-nitro-
4-Chloro-2,5-dimethoxynitrobenzene
NSC 60143
1-Chloro-2,5-bis(methyloxy)-4-nitrobenzene
2,5-Dimethoxy-4-chloronitrobenzene

Work with 1-Chloro-2,5-dimethoxy-4-nitrobenzene

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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1-Chloro-5-fluoro-2-methoxy-4-nitrobenzene84478-76-273 % similar 1,2-Dimethoxy-4,5-dinitrobenzene3395-03-766 % similar 2,5-Dimethoxy-4-nitrobenzenamine6313-37-764 % similar 1-Chloro-2-methoxy-4-nitrobenzene1009-36-561 % similar 2-Chloro-1-methoxy-4-nitrobenzene4920-79-061 % similar 4-Chloro-2-methoxy-1-nitrobenzene6627-53-861 % similar 4-Chloro-1-methoxy-2-nitrobenzene89-21-461 % similar 4,5-Dimethoxy-2-nitrotoluene7509-11-757 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Aminophthalic acid hydrochloride6946-22-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook