2-Ethynyl-1,3-benzoxazole

C₉H₅NOCAS 40176-79-2143.14 g/mol

Open in Covalent MOL file

Alkyne

Properties

Molecular formula: C₉H₅NO
Molar mass: 143.14 g/mol
Exact mass: 143.0371 Da
logP: 1.81Crippen estimate
Polar surface area: 26.0 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 0

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

40176-79-2

SMILES

C#CC1=NC2=CC=CC=C2O1

InChIKey

SQFNJKTYQRKEQO-UHFFFAOYSA-N

InChI

InChI=1S/C9H5NO/c1-2-9-10-7-5-3-4-6-8(7)11-9/h1,3-6H

Weigh it out

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

Names and synonyms

1 names

2-Ethynylbenzo[D]oxazole

Work with 2-Ethynyl-1,3-benzoxazole

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

2-Phenylbenzoxazole833-50-155 % similar 1,4-Bis(2-benzoxazolyl)naphthalene5089-22-552 % similar 4,4'-Bis(2-benzoxazolyl)stilbene1533-45-547 % similar 2-(p-Aminophenyl)benzoxazole20934-81-047 % similar 2-(4-Bromophenyl)benzoxazole3164-13-447 % similar 2-(2-Hydroxyphenyl)benzoxazole835-64-347 % similar 2-Mercaptobenzoxazole2382-96-947 % similar 2(3H)-Benzoxazolone59-49-447 % similar

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

Elsewhere

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