2-(2-Carboxyvinyl)benzeneboronic acid

C₉H₉BO₄CAS 374105-86-9191.98 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

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 4 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

374105-86-9

SMILES

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

InChIKey

OPFDGNUJQALQFL-AATRIKPKSA-N

InChI

InChI=1S/C9H9BO4/c11-9(12)6-5-7-3-1-2-4-8(7)10(13)14/h1-6,13-14H,(H,11,12)/b6-5+

Weigh it out

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

Work with 2-(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

2-Formylcinnamic acid130036-17-858 % similar o-Coumaric acid583-17-558 % similar O-Coumaric acid614-60-858 % similar 2-Bromocinnamic acid7345-79-158 % similar 3-(2-Bromophenyl)-2-propenoic acid7499-56-158 % similar 2-Methylcinnamic acid2373-76-457 % similar 2-Chlorocinnamic acid3752-25-857 % similar 3-(2-Fluorophenyl)-2-propenoic acid451-69-457 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-(Carboxyvin-2-yl)phenylboronic acid159896-15-8 3-(2-Carboxyvinyl)benzeneboronic acid216144-91-1

Elsewhere

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