4-Iodo-3-methylbenzoic acid

C₈H₇IO₂CAS 52107-87-6262.05 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
logP: 2.30Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 1

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

52107-87-6

SMILES

CC1=C(C=CC(=C1)C(=O)O)I

InChIKey

DKMIWBBIVNNAMG-UHFFFAOYSA-N

InChI

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

Weigh it out

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Work with 4-Iodo-3-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-Iodo-4-methylbenzoic acid82998-57-074 % similar 3,4-Dimethylbenzoic acid619-04-570 % similar 2-Methyl-1,4-benzenedicarboxylic acid5156-01-466 % similar 4-Hydroxy-3-methylbenzoic acid499-76-364 % similar 3-Hydroxy-4-iodobenzoic acid58123-77-664 % similar 4-Amino-3-methylbenzoic acid2486-70-662 % similar 4-Fluoro-3-methylbenzoic acid403-15-662 % similar 4-Bromo-3-methylbenzoic acid7697-28-162 % 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 2-Iodophenylacetic acid18698-96-9 3-Iodophenylacetic acid1878-69-9 3-Iodo-4-methoxybenzaldehyde2314-37-6 2-Iodo-5-methylbenzoic acid52548-14-8 5-Iodo-2-methylbenzoic acid54811-38-0 3,4-Ethylenedioxyiodobenzene57744-67-9

Elsewhere

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