3-Fluoro-4-methoxy-γ-oxobenzenebutanoic acid

C₁₁H₁₁FO₄CAS 347-63-7226.20 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid Ether Ketone

Properties

Molecular formula: C₁₁H₁₁FO₄
Molar mass: 226.20 g/mol
Exact mass: 226.0641 Da
Melting point: 168–170 °C
logP: 1.88Crippen estimate
Polar surface area: 63.6 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 5

Hazards

Warning

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

347-63-7

SMILES

COc1ccc(C(=O)CCC(=O)O)cc1F

InChIKey

SNRFVYKMDZSFED-UHFFFAOYSA-N

InChI

InChI=1S/C11H11FO4/c1-16-10-4-2-7(6-8(10)12)9(13)3-5-11(14)15/h2,4,6H,3,5H2,1H3,(H,14,15)

Weigh it out

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

Names and synonyms

6 names

Benzenebutanoic acid, 3-fluoro-4-methoxy-γ-oxo-
Propionic acid, 3-(3-fluoro-p-anisoyl)-
3-(3-Fluoro-4-methoxybenzoyl)propionic acid
NSC 87577
3-(4-Methoxy-3-fluorobenzoyl)propanoic acid
4-(3-Fluoro-4-methoxyphenyl)-4-oxobutanoic acid

Work with 3-Fluoro-4-methoxy-γ-oxobenzenebutanoic 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-Fluoro-4-methoxyphenyl)acetic acid452-14-261 % similar 4-Methoxy-γ-oxobenzenebutanoic acid3153-44-460 % similar 3-Fluoro-4-methoxybenzoic acid403-20-360 % similar 4-[3,4-(Ethylenedioxy)phenyl]-4-oxobutyric acid54557-81-258 % similar 1-(3-Fluoro-4-methoxyphenyl)ethanone455-91-455 % similar 3-(4-Fluorobenzoyl)propionic acid366-77-853 % similar 3-Fluoro-4-methoxybenzoyl chloride3907-15-153 % similar Menbutone3562-99-053 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Methyl 5-fluoro-2-(2-methoxy-2-oxoethyl)benzoate2326068-11-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook