3-(2-Carboxyvinyl)benzeneboronic acid

C9H9BO4CAS 216144-91-1191.98 g/mol

Open in Covalent MOL file
BOHOHOHO
AlkeneBoronic acidCarboxylic 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 Ų
H-bond donors / acceptors
3 / 3
Rotatable bonds
3
Double bonds
EE/Z, in SMILES order

Hazards

Warning
Irritant (GHS07)

Aggregated from 6 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
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

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

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 m-Bromocinnamic 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

PubChem CAS Common Chemistry NIST WebBook