3-(4-Chlorophenyl) glutarate

C₁₁H₁₁ClO₄CAS 35271-74-0242.66 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid

Properties

Molecular formula: C₁₁H₁₁ClO₄
Molar mass: 242.66 g/mol
Exact mass: 242.0346 Da
Melting point: 166–168 °C
logP: 2.37Crippen estimate
Polar surface area: 74.6 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 5

Hazards

Warning

H302 Harmful if swallowed11.1% of notifiers
H315 Causes skin irritation88.9% of notifiers
H319 Causes serious eye irritation88.9% of notifiers
H335 May cause respiratory irritation88.9% of notifiers

Aggregated from 9 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

35271-74-0

SMILES

O=C(O)CC(CC(=O)O)c1ccc(Cl)cc1

InChIKey

URXVLIVRJJNJII-UHFFFAOYSA-N

InChI

InChI=1S/C11H11ClO4/c12-9-3-1-7(2-4-9)8(5-10(13)14)6-11(15)16/h1-4,8H,5-6H2,(H,13,14)(H,15,16)

Weigh it out

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

Names and synonyms

5 names

3-(4-Chlorophenyl)pentanedioic acid
Pentanedioic acid, 3-(4-chlorophenyl)-
Glutaric acid, 3-(p-chlorophenyl)-
β-(p-Chlorophenyl)glutaric acid
3-(4-Chlorophenyl)glutaric acid

Work with 3-(4-Chlorophenyl) glutarate

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

5-Amino-3-(4-chlorophenyl)-5-oxopentanoic acid1141-23-779 % similar Baclofen1134-47-079 % similar (S)-Baclofen66514-99-679 % similar (-)-Baclofen69308-37-879 % similar (S)-3-Amino-3-(4-chloro-phenyl)-propionic acid131690-60-368 % similar (βR)-β-Amino-4-chlorobenzenepropanoic acid131690-61-468 % similar 3-Amino-3-(4-chlorophenyl)propionic acid19947-39-868 % similar 3-Phenylglutaric acid4165-96-265 % similar

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

Elsewhere

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