4-Chloro-3-nitrocinnamic acid

C₉H₆ClNO₄CAS 20797-48-2227.60 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

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation83.3% of notifiers

Aggregated from 6 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

20797-48-2

SMILES

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

InChIKey

QBDALTIMHOITIU-DUXPYHPUSA-N

InChI

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

Weigh it out

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Work with 4-Chloro-3-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

3,4-Dichlorocinnamic acid1202-39-763 % similar 3-(3-Nitrophenyl)-2-propenoic acid555-68-062 % similar 4-Nitrocinnamic acid619-89-660 % similar trans-4-Nitrocinnamic acid882-06-460 % similar 4-Chloro-3-nitrobenzaldehyde16588-34-458 % similar 4-Chloro-3-nitrobenzoic acid96-99-156 % similar 3-Chloro-4-fluorocinnamic acid155814-22-554 % similar 3-(2-Nitrophenyl)-2-propenoic acid612-41-954 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Chloro-5-nitrocinnamic acid36015-19-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook