3-Isopropoxybenzeneboronic acid

C₉H₁₃BO₃CAS 216485-86-8180.01 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: 0.15Crippen estimate
Polar surface area: 49.7 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 3

Hazards

Warning

H302 Harmful if swallowed33.3% of notifiers
H312 Harmful in contact with skin33.3% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled33.3% of notifiers
H335 May cause respiratory irritation66.7% of notifiers

Aggregated from 3 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

216485-86-8

SMILES

B(C1=CC(=CC=C1)OC(C)C)(O)O

InChIKey

UKZVUHVNTYDSOP-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

1 names

3-Isopropoxyphenylboronic acid

Work with 3-Isopropoxybenzeneboronic 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-Methoxyphenyl)boronic acid10365-98-761 % similar 3-Ethoxybenzeneboronic acid90555-66-156 % similar 1,3-Benzenediboronic acid4612-28-652 % similar 1-Bromo-3-isopropoxybenzene131738-73-351 % similar 3-Isopropylbenzeneboronic acid216019-28-251 % similar 3-Isopropoxyaniline41406-00-251 % similar 3-(Trifluoromethoxy)phenylboronic Acid (contains varying amounts of Anhydride)179113-90-751 % similar 1-(1-Methylethyl) 3-boronobenzoate342002-80-651 % 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 3-Propoxyphenylboronic acid149557-18-6 4-Isopropoxybenzeneboronic acid153624-46-5 4-Propoxyphenylboronic acid186497-67-6 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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