4-Amino-3,5-diiodobenzoic acid

C₇H₅I₂NO₂CAS 2122-61-4388.93 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid Primary amine

Properties

Molecular formula: C₇H₅I₂NO₂
Molar mass: 388.93 g/mol
Exact mass: 388.8410 Da
Melting point: above 310 °C
logP: 2.18Crippen 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 42 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

2122-61-4

SMILES

Nc1c(I)cc(C(=O)O)cc1I

InChIKey

WXTVPMWCUMEVSZ-UHFFFAOYSA-N

InChI

InChI=1S/C7H5I2NO2/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-diiodo-
3,5-Diiodo-4-aminobenzoic acid
NSC 57118

Work with 4-Amino-3,5-diiodobenzoic 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

Ioxynic acid618-76-863 % similar 4-Amino-3-iodobenzoic acid2122-63-661 % similar 3-Amino-2,4,6-triiodobenzoic acid3119-15-159 % similar 4-Amino-3,5-dibromobenzoic acid4123-72-256 % similar 4-Amino-3,5-dichlorobenzoic acid56961-25-256 % similar Trimesic acid554-95-054 % similar 3,5-Diiodobenzoic acid19094-48-553 % similar 3,5-Diaminobenzoic acid535-87-553 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Amino-3,5-diiodobenzoic acid609-86-9

Elsewhere

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