Methyl 4-chloro-3-methoxy-5-nitrobenzenecarboxylate

C₉H₈ClNO₅CAS 63603-09-8245.61 g/mol

Open in Covalent MOL file

Aryl halide Ester Ether Nitro

Properties

Molecular formula: C₉H₈ClNO₅
Molar mass: 245.61 g/mol
Exact mass: 245.0091 Da
logP: 2.04Crippen estimate
Polar surface area: 78.7 Å²
H-bond donors / acceptors: 0 / 5
Rotatable bonds: 3

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin50% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled50% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

63603-09-8

SMILES

COC1=CC(=CC(=C1Cl)[N+](=O)[O-])C(=O)OC

InChIKey

QNYHMMOXMRPWTK-UHFFFAOYSA-N

InChI

InChI=1S/C9H8ClNO5/c1-15-7-4-5(9(12)16-2)3-6(8(7)10)11(13)14/h3-4H,1-2H3

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Names and synonyms

1 names

Methyl 4-chloro-3-methoxy-5-nitrobenzoate

Work with Methyl 4-chloro-3-methoxy-5-nitrobenzenecarboxylate

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

Methyl 3-methoxy-4-nitrobenzoate5081-37-867 % similar Methyl 4-chloro-3-nitrobenzoate14719-83-661 % similar Methyl 3,4-dimethoxy-6-nitrobenzoate26791-93-559 % similar Methyl 6-chloro-5-nitro-3-pyridinecarboxylate59237-53-557 % similar Methyl 4-amino-3-nitrobenzoate3987-92-656 % similar Dimethyl nitroterephthalate5292-45-555 % similar Dimethyl 5-nitroisophthalate13290-96-555 % similar Methyl 3,5-dinitrobenzoate2702-58-155 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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