4-Iodo-3-nitrobenzoic acid

C₇H₄INO₄CAS 35674-27-2293.02 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid Nitro

Properties

Molecular formula: C₇H₄INO₄
Molar mass: 293.02 g/mol
Exact mass: 292.9185 Da
logP: 1.90Crippen estimate
Polar surface area: 80.4 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed14.3% of notifiers
H312 Harmful in contact with skin14.3% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled14.3% of notifiers
H335 May cause respiratory irritation85.7% of notifiers

Aggregated from 7 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

35674-27-2

SMILES

C1=CC(=C(C=C1C(=O)O)[N+](=O)[O-])I

InChIKey

DNMTZLCNLAIKQC-UHFFFAOYSA-N

InChI

InChI=1S/C7H4INO4/c8-5-2-1-4(7(10)11)3-6(5)9(12)13/h1-3H,(H,10,11)

Weigh it out

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

Work with 4-Iodo-3-nitrobenzoic 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-Dinitrobenzoic acid528-45-072 % similar 4-Methyl-3-nitrobenzoic acid96-98-069 % similar Nitroterephthalic acid610-29-768 % similar Iniparib160003-66-768 % similar 4-Hydroxy-3-nitrobenzoic acid616-82-067 % similar 4-Bromo-3-nitrobenzoic acid6319-40-067 % similar 4-Chloro-3-nitrobenzoic acid96-99-167 % similar 3-Bromo-4-nitrobenzoic acid101420-81-965 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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