B-Octylboronic acid

C₈H₁₉BO₂CAS 28741-08-4158.05 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₈H₁₉BO₂
Molar mass: 158.05 g/mol
Exact mass: 158.1478 Da
Melting point: 79 °C
logP: 1.82Crippen estimate
Polar surface area: 40.5 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 7

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation80% of notifiers

Aggregated from 5 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

28741-08-4

SMILES

CCCCCCCCB(O)O

InChIKey

GKFRVXOKPXCXAK-UHFFFAOYSA-N

InChI

InChI=1S/C8H19BO2/c1-2-3-4-5-6-7-8-9(10)11/h10-11H,2-8H2,1H3

Weigh it out

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

Names and synonyms

6 names

Boronic acid, B-octyl-
1-Octaneboronic acid
Boronic acid, octyl-
Octylboronic acid
1-Octylboronic acid
n-Octylboronic acid

Work with B-Octylboronic 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

Hexylboronic Acid (contains varying amounts of Anhydride)16343-08-1100 % similar Decylboronic acid24464-63-9100 % similar B-Pentylboronic acid4737-50-294 % similar Butylboronic acid4426-47-579 % similar B-Propylboronic acid17745-45-860 % similar Octane111-65-950 % similar Nonane111-84-250 % similar Dodecane112-40-350 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook