2-Chloro-5-methylsulfanylbenzoic acid

C₈H₇ClO₂SCAS 51546-12-4202.65 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid Sulfide

Properties

Molecular formula: C₈H₇ClO₂S
Molar mass: 202.65 g/mol
Exact mass: 201.9855 Da
logP: 2.76Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 2

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

51546-12-4

SMILES

CSC1=CC(=C(C=C1)Cl)C(=O)O

InChIKey

HJDZJDJRUVAYTR-UHFFFAOYSA-N

InChI

InChI=1S/C8H7ClO2S/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)

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Names and synonyms

1 names

2-Chloro-5-(methylsulfanyl)benzoic acid

Work with 2-Chloro-5-methylsulfanylbenzoic 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

2,5-Dichlorobenzoic acid50-79-360 % similar 2-Chloro-5-methylbenzoic acid6342-60-559 % similar 2-Chloro-5-hydroxybenzoic acid56961-30-957 % similar 2-Chloro-5-iodobenzoic acid19094-56-555 % similar 5-Bromo-2-chlorobenzoic acid21739-92-455 % similar 2-Chloro-5-fluorobenzoic acid2252-50-855 % similar 3-(Methylthio)benzoic acid825-99-055 % similar 5-Amino-2-chlorobenzoic acid89-54-355 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

2-[(4-Chlorophenyl)thio]acetic acid3405-88-7

Elsewhere

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