3-(2-Carboxyvinyl)benzeneboronic acid

C₉H₉BO₄CAS 216144-91-1191.98 g/mol

Open in Covalent MOL file

Alkene Boronic acid Carboxylic acid

Properties

Molecular formula: C₉H₉BO₄
Molar mass: 191.98 g/mol
Exact mass: 192.0594 Da
logP: -0.54Crippen estimate
Polar surface area: 77.8 Å²
H-bond donors / acceptors: 3 / 3
Rotatable bonds: 3
Double bonds: EE/Z, in SMILES order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

216144-91-1

SMILES

B(C1=CC(=CC=C1)/C=C/C(=O)O)(O)O

InChIKey

QCHIEOGZUMAQKI-SNAWJCMRSA-N

InChI

InChI=1S/C9H9BO4/c11-9(12)5-4-7-2-1-3-8(6-7)10(13)14/h1-6,13-14H,(H,11,12)/b5-4+

Weigh it out

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Work with 3-(2-Carboxyvinyl)benzeneboronic 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

(2E)-3-(3-Fluorophenyl)-2-propenoic acid20595-30-662 % similar 3-(3-Fluorophenyl)-2-propenoic acid458-46-862 % similar (2E)-3-(3-Chlorophenyl)-2-propenoic acid14473-90-661 % similar trans-3-Hydroxycinnamic acid14755-02-361 % similar 3-(3-Chlorophenyl)-2-propenoic acid1866-38-261 % similar m-Coumaric acid588-30-761 % similar 3-Methylcinnamic acid14473-89-359 % similar (2E)-3-(3-Bromophenyl)-2-propenoic acid14473-91-759 % similar

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

Same formula

4-(Carboxyvin-2-yl)phenylboronic acid159896-15-8 2-(2-Carboxyvinyl)benzeneboronic acid374105-86-9

Elsewhere

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