Methyl 2-iodobenzoate
Properties
- Molecular formula
- C8H7IO2
- Molar mass
- 262.05 g/mol
- Exact mass
- 261.9491 Da
- Boiling point
- 280 °C
- logP
- 2.08Crippen estimate
- Polar surface area
- 26.3 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 1
Hazards
Warning
- H315 Causes skin irritation98.8% of notifiers
- H319 Causes serious eye irritation98.8% of notifiers
- H335 May cause respiratory irritation97.6% of notifiers
Aggregated from 85 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
610-97-9SMILES
COC(=O)c1ccccc1IInChIKey
BXXLTVBTDZXPTN-UHFFFAOYSA-NInChI
InChI=1S/C8H7IO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,1H3Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
5 names
- Benzoic acid, 2-iodo-, methyl ester
- Benzoic acid, o-iodo-, methyl ester
- Methyl o-iodobenzoate
- 2-Iodobenzoic acid methyl ester
- NSC 34638
Work with Methyl 2-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
Boiling point under vacuumAt any pressure, from its normal boiling point
Isotope patternExact mass and the mass spectrum pattern
Similar compounds
Dimethyl phthalate131-11-370 % similar
Methyl 2-methylbenzoate89-71-465 % similar
Ethyl 2-iodobenzoate1829-28-362 % similar
3-Iodoisonicotinic acid methyl ester188677-49-860 % similar
Methyl 2-bromobenzoate610-94-659 % similar
Methyl 5-bromo-2-iodobenzoate181765-86-658 % similar
Methyl salicylate119-36-858 % similar
Methyl anthranilate134-20-358 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds