3-Chlorophenoxyacetic acid

C₈H₇ClO₃CAS 588-32-9186.59 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid Ether

Properties

Molecular formula: C₈H₇ClO₃
Molar mass: 186.59 g/mol
Exact mass: 186.0084 Da
Melting point: 109.7–110.2 °C
pKa: 3.07
Water solubility: slightly soluble
logP: 1.80Crippen estimate
Polar surface area: 46.5 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 3

Hazards

Danger

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation11.4% of notifiers
H318 Causes serious eye damage88.6% of notifiers
H335 May cause respiratory irritation11.4% of notifiers

Aggregated from 44 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+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

588-32-9

SMILES

O=C(O)COc1cccc(Cl)c1

InChIKey

XSBUXVWJQVTYLC-UHFFFAOYSA-N

InChI

InChI=1S/C8H7ClO3/c9-6-2-1-3-7(4-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)

Weigh it out

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

Names and synonyms

6 names

Acetic acid, 2-(3-chlorophenoxy)-
Acetic acid, (m-chlorophenoxy)-
Acetic acid, (3-chlorophenoxy)-
2-(3-Chlorophenoxy)acetic acid
m-Chlorophenoxyacetic acid
NSC 30115

Work with 3-Chlorophenoxyacetic 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-(3-Methylphenoxy)acetic acid1643-15-865 % similar 2-(3-Methoxyphenoxy)acetic acid2088-24-665 % similar Phenoxyacetic acid122-59-864 % similar 2,2′-[1,4-Phenylenebis(oxy)]bis[acetic acid]2245-53-659 % similar 2,4-Dichlorophenoxyacetic acid94-75-759 % similar 2-Naphthoxyacetic acid120-23-058 % similar MCPA94-74-656 % similar o-Chlorophenoxyacetic acid614-61-955 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Chloromandelic acid10421-85-9 4-Chlorophenoxyacetic acid122-88-3 3-Chloromandelic acid16273-37-3 3-Chloro-4-hydroxy-5-methoxybenzaldehyde19463-48-0 2-Chloro-4-methoxybenzoic acid21971-21-1 (R)-2-(4-Chlorophenyl)-2-hydroxyethanoic acid32189-36-9 3-Chloro-2-methoxybenzoic acid3260-93-3 3-Chloro-4-hydroxyphenylacetic acid33697-81-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook