chempirical

Methyl 5-chloro-2-hydroxybenzoate

C8H7ClO3CAS 4068-78-4186.59 g/mol

Open in Covalent MOL file
OOClHO
Aryl halideEsterPhenol

Properties

Molecular formula
C8H7ClO3
Molar mass
186.59 g/mol
Exact mass
186.0084 Da
Melting point
50 °C
logP
1.83Crippen estimate
Polar surface area
46.5 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
1

Identifiers

CAS number
4068-78-4
SMILES
COC(=O)c1cc(Cl)ccc1O
InChIKey
KJWHRMZKJXOWFC-UHFFFAOYSA-N
InChI
InChI=1S/C8H7ClO3/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4,10H,1H3

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Names and synonyms

8 names
  • Benzoic acid, 5-chloro-2-hydroxy-, methyl ester
  • Salicylic acid, 5-chloro-, methyl ester
  • Methyl 5-chlorosalicylate
  • 5-Chlorosalicylic acid methyl ester
  • 5-Chloro-2-hydroxybenzoic acid methyl ester
  • 2-Hydroxy-5-chlorobenzoic acid methyl ester
  • NSC 85495
  • Methyl 2-hydroxy-5-chlorobenzoate

Work with Methyl 5-chloro-2-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 2,5-dihydroxybenzoate2150-46-167 % similar Methyl 2,5-dichlorobenzoate2905-69-367 % similar 4-Hydroxyisophthalic acid dimethyl ester5985-24-067 % similar Methyl 5-methylsalicylate22717-57-365 % similar Methyl 5-chloro-2-methoxybenzoate33924-48-063 % similar Methyl 5-iodosalicylate4068-75-163 % similar 5-Bromo-2-hydroxybenzoic acid methyl ester4068-76-263 % similar Methyl 5-amino-2-hydroxybenzoate42753-75-363 % 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 3-Chloro-2-methoxybenzoic acid3260-93-3 3-Chloro-4-hydroxyphenylacetic acid33697-81-3 5-Chloro-2-methoxybenzoic acid3438-16-2 3-Chloro-4-methoxybenzoic acid37908-96-6

Elsewhere

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