4-Ethyl-3-nitrobenzoic acid

C₉H₉NO₄CAS 103440-95-5195.17 g/mol

Open in Covalent MOL file

Carboxylic acid Nitro

Properties

Molecular formula: C₉H₉NO₄
Molar mass: 195.17 g/mol
Exact mass: 195.0532 Da
logP: 1.86Crippen estimate
Polar surface area: 80.4 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 3

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from the 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

103440-95-5

SMILES

CCC1=C(C=C(C=C1)C(=O)O)[N+](=O)[O-]

InChIKey

DUTYVLOGZGRKMA-UHFFFAOYSA-N

InChI

InChI=1S/C9H9NO4/c1-2-6-3-4-7(9(11)12)5-8(6)10(13)14/h3-5H,2H2,1H3,(H,11,12)

Weigh it out

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

Work with 4-Ethyl-3-nitrobenzoic 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

4-Bromomethyl-3-nitrobenzoic acid55715-03-273 % similar 3,4-Dinitrobenzoic acid528-45-067 % similar 4-Iodo-3-nitrobenzoic acid35674-27-264 % similar 4-Methyl-3-nitrobenzoic acid96-98-064 % similar Nitroterephthalic acid610-29-763 % similar 4-Hydroxy-3-nitrobenzoic acid616-82-062 % similar 4-Bromo-3-nitrobenzoic acid6319-40-062 % similar 4-Chloro-3-nitrobenzoic acid96-99-162 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-Ethyl-2,3-pyridinedicarboxylic acid102268-15-5 2-Hydroxyhippuric acid16555-77-4 3-(4-Nitrophenyl)propionic acid16642-79-8 3-(3-Nitrophenyl)propionic acid1664-57-9 2-(4-Nitrophenyl)propionic acid19910-33-9 2-Methyl-3-nitrobenzeneacetic acid23876-15-5 Methyl 3-methyl-4-nitrobenzoate24078-21-5 2-Amino-3-(methoxycarbonyl)benzoic acid253120-47-7

Elsewhere

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