4-Vinylbenzoic acid

C9H8O2CAS 1075-49-6148.16 g/mol

Open in Covalent MOL file
OOH
AlkeneCarboxylic acid

Properties

Molecular formula
C9H8O2
Molar mass
148.16 g/mol
Exact mass
148.0524 Da
Melting point
143–144 °C
logP
2.03Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 53 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
1075-49-6
SMILES
C=Cc1ccc(C(=O)O)cc1
InChIKey
IRQWEODKXLDORP-UHFFFAOYSA-N
InChI
InChI=1S/C9H8O2/c1-2-7-3-5-8(6-4-7)9(10)11/h2-6H,1H2,(H,10,11)
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 11.50 (br s, 1H), 8.18 (d, J = 7.7 Hz, 2H), 7.60 (d, J = 7.7 Hz, 2H), 6.63 (dd, J = 16.8, 10.8 Hz, 1H), 5.61 (dd, J = 16.8, 1.4 Hz, 1H), 5.18 (dd, J = 10.8, 1.4 Hz, 1H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 172.7, 142.7, 135.8, 130.0, 129.8, 126.0, 112.3.
[M + H]+
[M + H]+ Calcd for C9H9O2 149.0597
[M + Na]+
[M + Na]+ Calcd for C9H8NaO2 171.0417
[M − H]−
[M − H]− Calcd for C9H7O2 147.0452
Elemental analysis
Anal. Calcd for C9H8O2: C, 72.96; H, 5.44.

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Names and synonyms

7 names
  • Benzoic acid, 4-ethenyl-
  • Benzoic acid, p-vinyl-
  • 4-Ethenylbenzoic acid
  • p-Vinylbenzoic acid
  • 4-Carboxystyrene
  • p-Carboxystyrene
  • NSC 176003

Work with 4-Vinylbenzoic 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

4,4′-(1,2-Ethenediyl)bis[benzoic acid]100-31-267 % similar 4,4'-Stilbenedicarboxylic acid133005-88-667 % similar Terephthalic acid100-21-063 % similar 4-Carboxybenzaldehyde619-66-962 % similar 2-Ethenylbenzene-1,4-dicarboxylic acid216431-29-756 % similar Tetrakis(4-carboxyphenyl)ethylene1351279-73-656 % similar [P-Terphenyl]-4,4''-dicarboxylic acid13653-84-456 % similar [1,1′-Biphenyl]-4,4′-dicarboxylic acid787-70-256 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Dihydrocoumarin119-84-6 5-Methoxybenzofuran13391-28-1 (E)-Cinnamic acid140-10-3 3,4-Dihydro-1H-2-benzopyran-4-one20924-56-5 4-Acetylbenzaldehyde3457-45-2 5-Hydroxy-1-indanone3470-49-3 4-Hydroxyindan-1-one40731-98-4 3-Isochromanone4385-35-7

Elsewhere

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