3-(3-Nitrophenyl)propionic acid

C₉H₉NO₄CAS 1664-57-9195.17 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: 1.61Crippen estimate
Polar surface area: 80.4 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 4

Hazards

Warning

H302 Harmful if swallowed25% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation75% of notifiers

Aggregated from 4 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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

1664-57-9

SMILES

C1=CC(=CC(=C1)[N+](=O)[O-])CCC(=O)O

InChIKey

ZOANOABZUNJOJT-UHFFFAOYSA-N

InChI

InChI=1S/C9H9NO4/c11-9(12)5-4-7-2-1-3-8(6-7)10(13)14/h1-3,6H,4-5H2,(H,11,12)

Weigh it out

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Work with 3-(3-Nitrophenyl)propionic 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-Nitrophenylacetic acid1877-73-274 % similar 4-Nitrobenzenebutanoic acid5600-62-460 % similar 3-Nitrobenzyl alcohol619-25-057 % similar 3-(3-Aminophenyl)propionic acid1664-54-656 % similar 3-(3-Chlorophenyl)propanoic acid21640-48-256 % similar 3-(3-Fluorophenyl)propionic acid458-45-756 % similar 3-(3'-Hydroxyphenyl)propionic acid621-54-556 % similar (s)-3-Amino-3-(3-nitrophenyl)propionic acid734529-57-855 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

5-Ethyl-2,3-pyridinedicarboxylic acid102268-15-5 4-Ethyl-3-nitrobenzoic acid103440-95-5 2-Hydroxyhippuric acid16555-77-4 3-(4-Nitrophenyl)propionic acid16642-79-8 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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