3-(2,4-Dichlorophenyl)propionic acid

C₉H₈Cl₂O₂CAS 55144-92-8219.06 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid

Properties

Molecular formula: C₉H₈Cl₂O₂
Molar mass: 219.06 g/mol
Exact mass: 217.9901 Da
logP: 3.01Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 3

Hazards

Danger

H302 Harmful if swallowed86.7% of notifiers
H315 Causes skin irritation100% of notifiers
H318 Causes serious eye damage88.9% of notifiers
H319 Causes serious eye irritation11.1% of notifiers
H335 May cause respiratory irritation100% of notifiers
H400 Very toxic to aquatic life88.9% of notifiers

Aggregated from 45 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, P501

Identifiers

CAS number

55144-92-8

SMILES

C1=CC(=C(C=C1Cl)Cl)CCC(=O)O

InChIKey

HLNPVFSCAMKIOD-UHFFFAOYSA-N

InChI

InChI=1S/C9H8Cl2O2/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1,3,5H,2,4H2,(H,12,13)

Weigh it out

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

Names and synonyms

1 names

3-(2,4-Dichlorophenyl)propanoic acid

Work with 3-(2,4-Dichlorophenyl)propionic 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

2,4-Dichlorophenylacetic acid19719-28-971 % similar 3-(2-Chlorophenyl)propionic acid1643-28-369 % similar 3-(4-Chlorophenyl)propanoic acid2019-34-360 % similar (βS)-β-Amino-2,4-dichlorobenzenebutanoic acid270063-47-360 % similar 3-(3-Chlorophenyl)propanoic acid21640-48-258 % similar 2,4-DB94-82-656 % similar 2,4-Dichlorophenethyl alcohol81156-68-556 % similar 2,4-Dichlorophenoxyacetic acid94-75-754 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-(3,4-Dichlorophenyl)propionic acid25173-68-6 Ethyl 2,5-dichlorobenzoate35112-27-7 Methyl 2,4-dichlorobenzeneacetate55954-23-9 Ethyl 2,4-dichlorobenzoate56882-52-1 Methyl 2-(3,4-dichlorophenyl)acetate6725-44-6 Ethyl 3,5-dichlorobenzoate91085-56-2

Elsewhere

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