4-Amino-3,5-dichlorobenzoic acid

C₇H₅Cl₂NO₂CAS 56961-25-2206.02 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid Primary amine

Properties

Molecular formula: C₇H₅Cl₂NO₂
Molar mass: 206.02 g/mol
Exact mass: 204.9697 Da
Melting point: 291 °C
logP: 2.27Crippen estimate
Polar surface area: 63.3 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 1

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 45 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

56961-25-2

SMILES

Nc1c(Cl)cc(C(=O)O)cc1Cl

InChIKey

UHXYYTSWBYTDPD-UHFFFAOYSA-N

InChI

InChI=1S/C7H5Cl2NO2/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2H,10H2,(H,11,12)

Weigh it out

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

Names and synonyms

3 names

Benzoic acid, 4-amino-3,5-dichloro-
3,5-Dichloro-4-aminobenzoic acid
NSC 100894

Work with 4-Amino-3,5-dichlorobenzoic 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-Dichloro-4-hydroxybenzoic acid3336-41-263 % similar 3,5-Dichloro-4-methylbenzoic acid39652-34-161 % similar 4-Amino-3-chlorobenzoic acid2486-71-761 % similar 3,4-Dichlorobenzoic acid51-44-558 % similar 2-Amino-3-chlorobenzoic acid6388-47-258 % similar 4-Amino-3,5-diiodobenzoic acid2122-61-456 % similar 1-(4-Amino-3,5-dichlorophenyl)ethanone37148-48-456 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Chloro-6-methoxyisonicotinoyl chloride116853-97-5 Chloramben133-90-4 2-Amino-4,5-dichlorobenzoic acid20776-61-8 4,6-Dichloroanthranilic acid20776-63-0 3,5-Dichloroanthranilic acid2789-92-6 1,3-Dichloro-2-methyl-4-nitrobenzene29682-46-0 3,6-Dichloroanthranilic acid3032-32-4 Methyl 2,6-dichloroisonicotinate42521-09-5

Elsewhere

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