chempirical

3,6-Dichlorosalicylic acid

C7H4Cl2O3CAS 3401-80-7207.01 g/mol

Open in Covalent MOL file
OHOClClHO
Aryl halideCarboxylic acidPhenol

Properties

Molecular formula
C7H4Cl2O3
Molar mass
207.01 g/mol
Exact mass
205.9537 Da
Melting point
187 °C
logP
2.40Crippen estimate
Polar surface area
57.5 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
1

Identifiers

CAS number
3401-80-7
SMILES
O=C(O)c1c(Cl)ccc(Cl)c1O
InChIKey
FKIKPQHMWFZFEB-UHFFFAOYSA-N
InChI
InChI=1S/C7H4Cl2O3/c8-3-1-2-4(9)6(10)5(3)7(11)12/h1-2,10H,(H,11,12)

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Names and synonyms

5 names
  • Benzoic acid, 3,6-dichloro-2-hydroxy-
  • Salicylic acid, 3,6-dichloro-
  • 3,6-Dichloro-2-hydroxybenzoic acid
  • 2-Hydroxy-3,6-dichlorobenzoic acid
  • 3,6-DCSA

Work with 3,6-Dichlorosalicylic 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

2,6-Dichlorobenzoic acid50-30-664 % similar 2,3,6-Trichlorobenzoic acid50-31-763 % similar 2,3,5-Trichloro-6-hydroxybenzoic acid40932-60-361 % similar 3-Chlorosalicylic acid1829-32-959 % similar 2-Chloro-6-hydroxybenzoic acid56961-31-059 % similar 2,6-Dichloro-3-fluorobenzoic acid178813-78-054 % similar Dicamba1918-00-954 % similar 2-Chloro-6-methylbenzoic acid21327-86-653 % similar

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

Same formula

3,5-Dichlorosalicylic acid320-72-9 3,5-Dichloro-4-hydroxybenzoic acid3336-41-2

Elsewhere

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