2,3,4,5-Tetrachlorobenzoic acid

C₇H₂Cl₄O₂CAS 50-74-8259.89 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid

Properties

Molecular formula: C₇H₂Cl₄O₂
Molar mass: 259.89 g/mol
Exact mass: 257.8809 Da
Melting point: 190.5–191.5 °C
logP: 4.00Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 1

Hazards

Danger

H315 Causes skin irritation50% of notifiers
H317 May cause an allergic skin reaction50% of notifiers
H318 Causes serious eye damage50% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P272, P280, P302+P352, P305+P354+P338, P317, P321, P332+P317, P333+P317, P362+P364, P501

Identifiers

CAS number

50-74-8

SMILES

O=C(O)c1cc(Cl)c(Cl)c(Cl)c1Cl

InChIKey

FUXMTEKFGUWSNC-UHFFFAOYSA-N

InChI

InChI=1S/C7H2Cl4O2/c8-3-1-2(7(12)13)4(9)6(11)5(3)10/h1H,(H,12,13)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names

Benzoic acid, 2,3,4,5-tetrachloro-

Work with 2,3,4,5-Tetrachlorobenzoic 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

3,6-Dichloro-1,2,4-benzenetricarboxylic acid137071-78-468 % similar 2,3,5-Trichlorobenzoic acid50-73-768 % similar 2,5-Dichloro-1,4-benzenedicarboxylic acid13799-90-167 % similar 4,5-Dichlorophthalic acid56962-08-467 % similar 2,3-Dichlorobenzoic acid50-45-361 % similar 3,4,5-Trichlorobenzoic acid51-39-860 % similar 2,3,4,5-Tetrachlorobenzoyl chloride42221-52-358 % similar 2-Amino-4,5-dichlorobenzoic acid20776-61-856 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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