chempirical

2,3,6-Trichlorobenzoic acid

C7H3Cl3O2CAS 50-31-7225.45 g/mol

Open in Covalent MOL file
OHOClClCl
Aryl halideCarboxylic acid

Properties

Molecular formula
C7H3Cl3O2
Molar mass
225.45 g/mol
Exact mass
223.9199 Da
Melting point
124.5 °C
logP
3.35Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
1

Identifiers

CAS number
50-31-7
SMILES
O=C(O)c1c(Cl)ccc(Cl)c1Cl
InChIKey
XZIDTOHMJBOSOX-UHFFFAOYSA-N
InChI
InChI=1S/C7H3Cl3O2/c8-3-1-2-4(9)6(10)5(3)7(11)12/h1-2H,(H,11,12)

Weigh it out

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Names and synonyms

7 names
  • Benzoic acid, 2,3,6-trichloro-
  • HC 1281
  • TCB
  • 2,3,6-TCBA
  • Trysben
  • 2,3,6-TBA
  • TCBA

Work with 2,3,6-Trichlorobenzoic 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-Dichloro-3-fluorobenzoic acid178813-78-071 % similar 2,6-Dichlorobenzoic acid50-30-667 % similar 3,6-Dichlorosalicylic acid3401-80-763 % similar 2,3-Dichlorobenzoic acid50-45-363 % similar 3,6-Dichloro-1,2,4-benzenetricarboxylic acid137071-78-459 % similar Chlorthal2136-79-058 % similar 2,3,5-Trichloro-6-hydroxybenzoic acid40932-60-358 % similar 2-Chloro-6-hydroxybenzoic acid56961-31-056 % similar

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

Same formula

2,4,6-Trichlorobenzoic acid50-43-1 2,3,5-Trichlorobenzoic acid50-73-7 3,4,5-Trichlorobenzoic acid51-39-8

Elsewhere

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