Methyl 4-amino-3-iodobenzoate

C₈H₈INO₂CAS 19718-49-1277.06 g/mol

Open in Covalent MOL file

Aryl halide Ester Primary amine

Properties

Molecular formula: C₈H₈INO₂
Molar mass: 277.06 g/mol
Exact mass: 276.9600 Da
logP: 1.66Crippen estimate
Polar surface area: 52.3 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 1

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation97.6% of notifiers

Aggregated from 41 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

19718-49-1

SMILES

COC(=O)C1=CC(=C(C=C1)N)I

InChIKey

MRLVFVTVXSKAMX-UHFFFAOYSA-N

InChI

InChI=1S/C8H8INO2/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4H,10H2,1H3

Weigh it out

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

Work with Methyl 4-amino-3-iodobenzoate

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

Methyl 3,4-diaminobenzoate36692-49-671 % similar Methyl 4-amino-3-methylbenzoate18595-14-769 % similar Methyl 3-iodo-4-methoxybenzoate35387-93-068 % similar Methyl 3-iodo-4-methylbenzoate90347-66-367 % similar Methyl 3-amino-4-methylbenzoate18595-18-165 % similar Methyl 4-amino-3-methoxybenzoate41608-64-465 % similar Dimethyl 3-aminoterephthalate5372-81-664 % similar Methyl 4-amino-3-bromobenzoate106896-49-563 % similar

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

Same formula

Methyl 3-amino-4-iodobenzoate412947-54-7 Methyl 2-amino-5-iodobenzoate77317-55-6

Elsewhere

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