chempirical

Methyl 3-amino-4-iodobenzoate

C8H8INO2CAS 412947-54-7277.06 g/mol

Open in Covalent MOL file
OOINH2
Aryl halideEsterPrimary 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 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 4 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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
412947-54-7
SMILES
COC(=O)C1=CC(=C(C=C1)I)N
InChIKey
WJEBNIVVLJEIKE-UHFFFAOYSA-N
InChI
InChI=1S/C8H8INO2/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4H,10H2,1H3

Weigh it out

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

Work with Methyl 3-amino-4-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 3-amino-4-methylbenzoate18595-18-169 % similar Dimethyl 3-aminoterephthalate5372-81-669 % similar Methyl 4-iodo-3-methylbenzoate5471-81-867 % similar Methyl 4-amino-3-methylbenzoate18595-14-765 % similar Methyl 3-amino-4-methoxybenzoate24812-90-665 % similar 3-Bromo-4-iodobenzoic acid methyl ester249647-24-365 % similar Methyl 3-hydroxy-4-iodobenzoate157942-12-663 % similar

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

Same formula

Methyl 4-amino-3-iodobenzoate19718-49-1 Methyl 2-amino-5-iodobenzoate77317-55-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook