Isoxepac

C₁₆H₁₂O₄CAS 55453-87-7268.27 g/mol

Open in Covalent MOL file

Carboxylic acid Ether Ketone

Properties

Molecular formula: C₁₆H₁₂O₄
Molar mass: 268.27 g/mol
Exact mass: 268.0736 Da
Density: 1.39 g/mL
Melting point: 131–132.5 °C
logP: 2.44Crippen estimate
Polar surface area: 63.6 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 2

Hazards

Danger

H301 Toxic if swallowed85.7% of notifiers
H315 Causes skin irritation57.1% of notifiers
H319 Causes serious eye irritation57.1% of notifiers
H335 May cause respiratory irritation57.1% of notifiers
H361 Suspected of damaging fertility or the unborn child28.6% of notifiers
H372 Causes damage to organs through prolonged or repeated exposure28.6% of notifiers

Aggregated from 7 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

55453-87-7

SMILES

O=C(O)Cc1ccc2c(c1)C(=O)c1ccccc1CO2

InChIKey

QFGMXJOBTNZHEL-UHFFFAOYSA-N

InChI

InChI=1S/C16H12O4/c17-15(18)8-10-5-6-14-13(7-10)16(19)12-4-2-1-3-11(12)9-20-14/h1-7H,8-9H2,(H,17,18)

Weigh it out

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

Names and synonyms

9 names

Dibenz[b,e]oxepin-2-acetic acid, 6,11-dihydro-11-oxo-
6,11-Dihydro-11-oxodibenz[b,e]oxepin-2-acetic acid
HP 549
11-Oxo-6,11-dihydrodibenz[b,e]oxepin-2-acetic acid
Artil
P 720549
NSC 300907
11-Oxo-6,11-dihydrodibenzo[b,e]oxepin-2-acetic acid
2-(11-Oxo-6H-benzo[c][1]benzoxepin-2-yl)acetic acid

Work with Isoxepac

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

Olopatadine113806-05-663 % similar Olopatadine hydrochloride140462-76-659 % similar Dibenz[b,e]oxepin-11(6H)-one4504-87-459 % similar 4-(Benzyloxy)-3-bromophenylacetic acid5884-48-054 % similar 1,3-Benzodioxole-5-acetic acid2861-28-151 % similar 2-(Benzyloxy)phenylacetic acid22047-88-751 % similar 2,3-Dihydro-5-benzofuranacetic acid69999-16-251 % similar 3,4-Diethoxybenzeneacetic acid38464-04-948 % similar

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

Same formula

4,4′-(1,2-Ethenediyl)bis[benzoic acid]100-31-2 4,4'-Stilbenedicarboxylic acid133005-88-6 Formononetin485-72-3 Techtochrysin520-28-5 Rubiadin 1-methyl ether7460-43-7

Elsewhere

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