3-Iodo-4-methylbenzoic acid

C₈H₇IO₂CAS 82998-57-0262.05 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid

Properties

Molecular formula: C₈H₇IO₂
Molar mass: 262.05 g/mol
Exact mass: 261.9491 Da
Melting point: 208–210 °C
logP: 2.30Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 1

Identifiers

CAS number

82998-57-0

SMILES

Cc1ccc(C(=O)O)cc1I

InChIKey

LDDHMKANNXWUAK-UHFFFAOYSA-N

InChI

InChI=1S/C8H7IO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,1H3,(H,10,11)

Weigh it out

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

Names and synonyms

1 names

Benzoic acid, 3-iodo-4-methyl-

Work with 3-Iodo-4-methylbenzoic 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-Dimethylbenzoic acid619-04-570 % similar 3-Hydroxy-4-methylbenzoic acid586-30-164 % similar 4-Amino-3-iodobenzoic acid2122-63-662 % similar 3-Amino-4-methylbenzoic acid2458-12-062 % similar 3-Fluoro-4-methylbenzoic acid350-28-762 % similar 4-Chloro-3-iodobenzoic acid42860-04-862 % similar 3-Chloro-4-methylbenzoic acid5162-82-362 % similar 3-Bromo-4-methylbenzoic acid7697-26-962 % similar

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

Same formula

2-Iodo-3-methylbenzoic acid108078-14-4 4-Iodophenylacetic acid1798-06-7 3-Iodo-4-methoxybenzaldehyde2314-37-6 2-Iodo-5-methylbenzoic acid52548-14-8 5-Iodo-2-methylbenzoic acid54811-38-0 Methyl 2-iodobenzoate610-97-9 Methyl 3-iodobenzoate618-91-7 Methyl 4-iodobenzoate619-44-3

Elsewhere

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