2-Formylthiophene-4-boronic acid

C₅H₅BO₃SCAS 175592-59-3155.96 g/mol

Open in Covalent MOL file

Aldehyde Boronic acid

Properties

Molecular formula: C₅H₅BO₃S
Molar mass: 155.96 g/mol
Exact mass: 156.0052 Da
logP: -0.76Crippen estimate
Polar surface area: 57.5 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed88.9% of notifiers
H312 Harmful in contact with skin88.9% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled88.9% of notifiers
H335 May cause respiratory irritation97.8% of notifiers

Aggregated from 45 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

175592-59-3

SMILES

B(C1=CSC(=C1)C=O)(O)O

InChIKey

ZCUFJAORCNFWOF-UHFFFAOYSA-N

InChI

InChI=1S/C5H5BO3S/c7-2-5-1-4(3-10-5)6(8)9/h1-3,8-9H

Weigh it out

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

Work with 2-Formylthiophene-4-boronic 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-Bromo-2-thiophenecarboxaldehyde18791-75-848 % similar 4-Formylphenylboronic acid87199-17-544 % similar B-(5-Formyl-3-furanyl)boronic acid62306-80-343 % similar 3-Formylphenylboronic acid87199-16-443 % similar 3-Fluoro-4-formylphenylboronic acid248270-25-939 % similar 4-Fluoro-3-formylphenylboronic acid374538-01-939 % similar Methyl 5-formylthiophene-3-carboxylate67808-66-638 % similar (3-Formyl-4-methoxyphenyl)boronic acid121124-97-837 % similar

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

Same formula

3-Formyl-2-thiopheneboronic acid17303-83-2 2-Formyl-3-thiopheneboronic acid4347-31-3 5-Formyl-2-thiopheneboronic acid4347-33-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook