2-Chloro-5-nitrocinnamic acid

C₉H₆ClNO₄CAS 36015-19-7227.60 g/mol

Open in Covalent MOL file

Alkene Aryl halide Carboxylic acid Nitro

Properties

Molecular formula: C₉H₆ClNO₄
Molar mass: 227.60 g/mol
Exact mass: 226.9985 Da
logP: 2.35Crippen estimate
Polar surface area: 80.4 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 3
Double bonds: EE/Z, in SMILES order

Hazards

Warning

H302 Harmful if swallowed93.1% of notifiers
H400 Very toxic to aquatic life93.1% of notifiers

Aggregated from 72 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P273, P301+P317, P330, P391, P501

Identifiers

CAS number

36015-19-7

SMILES

C1=CC(=C(C=C1[N+](=O)[O-])/C=C/C(=O)O)Cl

InChIKey

IHTLKLSRRSWIGD-DAFODLJHSA-N

InChI

InChI=1S/C9H6ClNO4/c10-8-3-2-7(11(14)15)5-6(8)1-4-9(12)13/h1-5H,(H,12,13)/b4-1+

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Work with 2-Chloro-5-nitrocinnamic acid

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

3-(3-Nitrophenyl)-2-propenoic acid555-68-062 % similar (2E)-3-(2,5-Dichlorophenyl)prop-2-enoic acid20595-47-560 % similar 4-Nitrocinnamic acid619-89-660 % similar trans-4-Nitrocinnamic acid882-06-460 % similar 2-Chloro-5-nitrobenzaldehyde6361-21-358 % similar 2-Chlorocinnamic acid3752-25-857 % similar 2-Chloro-5-nitrobenzoic acid2516-96-354 % similar 3-(2-Nitrophenyl)-2-propenoic acid612-41-954 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Chloro-3-nitrocinnamic acid20797-48-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook