Methyl 3-chloro-4-hydroxybenzoate

C₈H₇ClO₃CAS 3964-57-6186.59 g/mol

Open in Covalent MOL file

Aryl halide Ester Phenol

Properties

Molecular formula: C₈H₇ClO₃
Molar mass: 186.59 g/mol
Exact mass: 186.0084 Da
logP: 1.83Crippen estimate
Polar surface area: 46.5 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed14.3% of notifiers
H315 Causes skin irritation85.7% of notifiers
H317 May cause an allergic skin reaction14.3% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation71.4% of notifiers

Aggregated from 7 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

3964-57-6

SMILES

COC(=O)c1ccc(O)c(Cl)c1

InChIKey

ZSBIMTDWIGWJPW-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

3 names

Benzoic acid, 3-chloro-4-hydroxy-, methyl ester
3-Chloro-4-hydroxybenzoic acid methyl ester
NSC 210795

Work with Methyl 3-chloro-4-hydroxybenzoate

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

Methyl 3,4-dihydroxybenzoate2150-43-873 % similar Methyl 3,4-dichlorobenzoate2905-68-271 % similar Methyl 3-bromo-4-hydroxybenzoate29415-97-268 % similar 4-Hydroxyisophthalic acid dimethyl ester5985-24-067 % similar Methyl 3-chloro-4-methylbenzoate56525-63-465 % similar Methyl 3,5-dichloro-4-hydroxybenzoate3337-59-564 % similar Methyl 4-bromo-3-hydroxybenzoate106291-80-963 % similar Methyl 3-chloro-p-anisate37908-98-863 % 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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