3-Propoxyphenylboronic acid

C₉H₁₃BO₃CAS 149557-18-6180.01 g/mol

Open in Covalent MOL file

Boronic acid Ether

Properties

Molecular formula: C₉H₁₃BO₃
Molar mass: 180.01 g/mol
Exact mass: 180.0958 Da
logP: 0.16Crippen estimate
Polar surface area: 49.7 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 4

Hazards

Warning

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

Aggregated from the 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

149557-18-6

SMILES

B(C1=CC(=CC=C1)OCCC)(O)O

InChIKey

SRSWMXFANVKOFH-UHFFFAOYSA-N

InChI

InChI=1S/C9H13BO3/c1-2-6-13-9-5-3-4-8(7-9)10(11)12/h3-5,7,11-12H,2,6H2,1H3

Weigh it out

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

Names and synonyms

1 names

(3-Propoxyphenyl)boronic acid

Work with 3-Propoxyphenylboronic 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

3-Butoxyphenylboronic acid352534-81-782 % similar 3-Ethoxybenzeneboronic acid90555-66-176 % similar 3-Benzyloxy-phenylboronic acid156682-54-158 % similar (3-Methoxyphenyl)boronic acid10365-98-757 % similar 3-Fluoro-4-propoxyphenylboronic acid192376-68-454 % similar 1-Propyl 3-boronobenzoate850568-78-453 % similar B-(4-Butoxyphenyl)boronic acid105365-51-353 % similar (4-Pentyloxyphenyl)boronic acid146449-90-351 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Ethoxy-5-methylphenylboronic acid123291-97-4 2-Isopropoxyphenylboronic acid138008-97-6 4-Isopropoxybenzeneboronic acid153624-46-5 4-Propoxyphenylboronic acid186497-67-6 3-Isopropoxybenzeneboronic acid216485-86-8 3,5-Dimethyl-4-methoxybenzeneboronic acid301699-39-8 4-Ethoxy-2-methylphenylboronic acid313545-31-2 (2,6-Dimethyl-4-methoxyphenyl)boronic acid361543-99-9

Elsewhere

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