4-(Methylthio)phenylboronic acid

C7H9BO2SCAS 98546-51-1168.02 g/mol

Open in Covalent MOL file
SBOHOH
Boronic acidSulfide

Properties

Molecular formula
C7H9BO2S
Molar mass
168.02 g/mol
Exact mass
168.0416 Da
Melting point
209–209.5 °C
logP
0.09Crippen estimate
Polar surface area
40.5 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 38 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
98546-51-1
SMILES
CSc1ccc(B(O)O)cc1
InChIKey
IVUHTLFKBDDICS-UHFFFAOYSA-N
InChI
InChI=1S/C7H9BO2S/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5,9-10H,1H3

Weigh it out

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

Names and synonyms

9 names
  • Boronic acid, B-[4-(methylthio)phenyl]-
  • Benzeneboronic acid, p-(methylthio)-
  • Boronic acid, [4-(methylthio)phenyl]-
  • B-[4-(Methylthio)phenyl]boronic acid
  • p-(Methylthio)phenylboronic acid
  • 4-(Methylthio)benzeneboronic acid
  • 4-(Methylsulfanyl)phenylboronic acid
  • 4-(Methylsulfanyl)benzeneboronic acid
  • p-Methylthiobenzylboronic acid

Work with 4-(Methylthio)phenylboronic 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

1,4-Benzenediboronic acid4612-26-457 % similar 4-(Ethylthio)benzeneboronic acid145349-76-455 % similar 4-(Isopropylthio)benzeneboronic acid380427-38-355 % similar 4-(Methylthio)phenol1073-72-950 % similar 4,4'-Biphenyldiboronic acid4151-80-850 % similar Tolylboronic acid5720-05-850 % similar Methyl p-tolyl sulfide623-13-246 % similar 4-Hydroxyphenylboronic acid71597-85-846 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-(Methylthio)benzeneboronic acid128312-11-8 2-Methylsulfanylphenylboronic acid168618-42-6

Elsewhere

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