trans-4-Nitrocinnamic acid

C₉H₇NO₄CAS 882-06-4193.16 g/mol

Open in Covalent MOL file

Alkene Carboxylic acid Nitro

Properties

Molecular formula: C₉H₇NO₄
Molar mass: 193.16 g/mol
Exact mass: 193.0375 Da
Melting point: 285–286 °C
logP: 1.69Crippen 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 irritation100% of notifiers
H341 Suspected of causing genetic defects100% of notifiers

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

882-06-4

SMILES

O=C(O)/C=C/c1ccc([N+](=O)[O-])cc1

InChIKey

XMMRNCHTDONGRJ-ZZXKWVIFSA-N

InChI

InChI=1S/C9H7NO4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-6H,(H,11,12)/b6-3+

Weigh it out

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

Names and synonyms

8 names

2-Propenoic acid, 3-(4-nitrophenyl)-, (2E)-
Cinnamic acid, p-nitro-, (E)-
2-Propenoic acid, 3-(4-nitrophenyl)-, (E)-
(2E)-3-(4-Nitrophenyl)-2-propenoic acid
trans-p-Nitrocinnamic acid
(E)-p-Nitrocinnamic acid
(E)-4-Nitrocinnamic acid
(E)-3-(4-Nitrophenyl)acrylic acid

Work with trans-4-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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

4-Nitrocinnamic acid619-89-6Stereo not defined

Similar compounds

p-Phenylenediacrylic acid16323-43-665 % similar 4,4'-Dinitrostilbene2501-02-263 % similar 4-Chloro-3-nitrocinnamic acid20797-48-260 % similar 2-Chloro-5-nitrocinnamic acid36015-19-760 % similar 4-Nitrochalcone1222-98-660 % similar 3-(4-Nitrophenyl)-2-propen-1-ol1504-63-858 % similar 3-(4-Formylphenyl)-2-propenoic acid23359-08-256 % similar P-Coumaric acid501-98-456 % similar

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

Same formula

5-(2-Nitroethenyl)-1,3-benzodioxole1485-00-3 3-(3-Nitrophenyl)-2-propenoic acid555-68-0 3-(2-Nitrophenyl)-2-propenoic acid612-41-9 1-(4-Nitrophenyl)-1,2-propanedione6159-25-7 6-Nitrochroman-4-one68043-53-8

Elsewhere

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