3,5-Dichloro-4-methylbenzoic acid

C₈H₆Cl₂O₂CAS 39652-34-1205.03 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid

Properties

Molecular formula: C₈H₆Cl₂O₂
Molar mass: 205.03 g/mol
Exact mass: 203.9745 Da
logP: 3.00Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 1

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

39652-34-1

SMILES

CC1=C(C=C(C=C1Cl)C(=O)O)Cl

InChIKey

GBEJAEMDMASLJL-UHFFFAOYSA-N

InChI

InChI=1S/C8H6Cl2O2/c1-4-6(9)2-5(8(11)12)3-7(4)10/h2-3H,1H3,(H,11,12)

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Work with 3,5-Dichloro-4-methylbenzoic 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

3,4,5-Trichlorobenzoic acid51-39-866 % similar 3,5-Dihydroxy-4-methylbenzoic acid28026-96-263 % similar 3,5-Dichloro-4-hydroxybenzoic acid3336-41-263 % similar 4-Amino-3,5-dichlorobenzoic acid56961-25-261 % similar 3-Chloro-4-methylbenzoic acid5162-82-361 % similar 3,4-Dichlorobenzoic acid51-44-558 % similar 3-Chloro-2-methylbenzoic acid7499-08-358 % similar 3,5-Dibromo-4-methylbenzoic acid67973-32-456 % similar

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

Same formula

2,3-Dichlorophenylacetic acid10236-60-9 Methyl 2,6-dichlorobenzoate14920-87-7 2,4-Dichlorophenylacetic acid19719-28-9 Methyl 2,3-dichlorobenzoate2905-54-6 3,5-Dichlorobenzoic acid methyl ester2905-67-1 Methyl 3,4-dichlorobenzoate2905-68-2 Methyl 2,5-dichlorobenzoate2905-69-3 5-Chloro-2-methoxybenzoyl chloride29568-33-0

Elsewhere

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