3-Chloro-5-methoxybenzoic acid

C₈H₇ClO₃CAS 82477-67-6186.59 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
logP: 2.05Crippen estimate
Polar surface area: 46.5 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 2

Hazards

Danger

H301 Toxic if swallowed89.4% of notifiers
H315 Causes skin irritation97.9% of notifiers
H319 Causes serious eye irritation97.9% of notifiers
H335 May cause respiratory irritation97.9% of notifiers

Aggregated from 47 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

82477-67-6

SMILES

COC1=CC(=CC(=C1)C(=O)O)Cl

InChIKey

RRVHCVOVXPMKGF-UHFFFAOYSA-N

InChI

InChI=1S/C8H7ClO3/c1-12-7-3-5(8(10)11)2-6(9)4-7/h2-4H,1H3,(H,10,11)

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Names and synonyms

1 names

3-Chloro-5-methoxy-benzoic acid

Work with 3-Chloro-5-methoxybenzoic 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

3,5-Dimethoxybenzoic acid1132-21-474 % similar 5-Methoxyisophthalic acid46331-50-474 % similar 3,5-Dichlorobenzoic acid51-36-565 % similar 3-Bromo-5-methoxybenzoic acid157893-14-664 % similar 3-Chloro-5-(trifluoromethoxy)benzoic acid433926-46-663 % similar 3-Methoxy-5-(trifluoromethyl)benzoic acid53985-48-162 % similar 3-Methoxybenzoic acid586-38-961 % similar 3-Bromo-5-chlorobenzoic acid42860-02-656 % 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

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