3-Iodo-4-methylbenzoic acid

C8H7IO2CAS 82998-57-0262.05 g/mol

Open in Covalent MOL file
OOHI
Aryl halideCarboxylic 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 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 47 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
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-p-toluic 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 2-Iodophenylacetic acid18698-96-9 3-Iodophenylacetic acid1878-69-9 3-Iodo-4-methoxybenzaldehyde2314-37-6 4-Iodo-3-methylbenzoic acid52107-87-6 2-Iodo-5-methylbenzoic acid52548-14-8 5-Iodo-2-methylbenzoic acid54811-38-0

Elsewhere

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