4-Chloro-3-methoxybenzoic acid

C8H7ClO3CAS 85740-98-3186.59 g/mol

Open in Covalent MOL file
OOOHCl
Aryl halideCarboxylic acidEther

Properties

Molecular formula
C8H7ClO3
Molar mass
186.59 g/mol
Exact mass
186.0084 Da
logP
2.05Crippen estimate
Polar surface area
46.5 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
2

Hazards

Danger
Acute Toxic (GHS06)Environmental Hazard (GHS09)

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P273, P301+P316, P321, P330, P391, P405, P501

Identifiers

CAS number
85740-98-3
SMILES
COC1=C(C=CC(=C1)C(=O)O)Cl
InChIKey
OXUUNDMDOOXPKY-UHFFFAOYSA-N
InChI
InChI=1S/C8H7ClO3/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4H,1H3,(H,10,11)

Weigh it out

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Work with 4-Chloro-3-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-Chloro-p-anisic acid37908-96-677 % similar Veratric acid93-07-271 % similar Vanillic acid121-34-665 % similar 4-Amino-3-methoxybenzoic acid2486-69-365 % similar 4-Methyl-m-anisic acid7151-68-065 % similar 3-Chloro-4-hydroxy-5-methoxybenzoic acid62936-23-664 % similar 4-Chloro-3-methylbenzoic acid7697-29-264 % similar 4-Bromo-3-methoxybenzoic acid56256-14-563 % 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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