chempirical

B-4-Phenoxathiinylboronic acid

C12H9BO3SCAS 100124-07-0244.07 g/mol

Open in Covalent MOL file
HOBOHOS
Boronic acidEtherSulfide

Properties

Molecular formula
C12H9BO3S
Molar mass
244.07 g/mol
Exact mass
244.0365 Da
Melting point
156.8–157 °C
logP
1.62Crippen estimate
Polar surface area
49.7 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

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

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number
100124-07-0
SMILES
OB(O)c1cccc2c1Oc1ccccc1S2
InChIKey
IIENVBUXFRSCLM-UHFFFAOYSA-N
InChI
InChI=1S/C12H9BO3S/c14-13(15)8-4-3-7-11-12(8)16-9-5-1-2-6-10(9)17-11/h1-7,14-15H

Weigh it out

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

Names and synonyms

5 names
  • Boronic acid, B-4-phenoxathiinyl-
  • 4-Phenoxathiinboronic acid
  • Boronic acid, 4-phenoxathiinyl-
  • Phenoxathiin-4-ylboronic acid
  • 4-Phenoxathiinylboronic acid

Work with B-4-Phenoxathiinylboronic 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

Thianthrene-1-boronic acid108847-76-353 % similar Phenoxathiin262-20-452 % similar 2,3-Dimethoxyphenylboronic acid40972-86-947 % similar (2-Phenoxyphenyl)boronic acid108238-09-146 % similar 2-Methylsulfanylphenylboronic acid168618-42-643 % similar 2-Methoxyphenylboronic acid5720-06-943 % similar 2-Isopropoxyphenylboronic acid138008-97-640 % similar 2-(Trifluoromethoxy)phenylboronic Acid (contains varying amounts of Anhydride)175676-65-040 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook