2-Iodo-3-methylbenzoic acid

C8H7IO2CAS 108078-14-4262.05 g/mol

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

Hazards

Warning
Irritant (GHS07)

Aggregated from 9 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
108078-14-4
SMILES
CC1=C(C(=CC=C1)C(=O)O)I
InChIKey
PZUXUOZSSYKAMX-UHFFFAOYSA-N
InChI
InChI=1S/C8H7IO2/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4H,1H3,(H,10,11)

Weigh it out

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

Work with 2-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

o-Toluic acid118-90-167 % similar 2,3-Dimethylbenzoic acid603-79-266 % similar 2-Chloro-3-methylbenzoic acid15068-35-664 % similar 3-Methylsalicylic acid83-40-964 % similar 2,2′-Dithiobis(3-methylbenzoic acid)13363-59-262 % similar 2-Fluoro-3-methylbenzoic acid315-31-162 % similar 2-Amino-3-methylbenzoic acid4389-45-162 % similar 2-Bromo-3-methylbenzoic acid53663-39-162 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

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 3,4-Ethylenedioxyiodobenzene57744-67-9

Elsewhere

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