Methyl 3-iodobenzoate
Properties
- Molecular formula
- C8H7IO2
- Molar mass
- 262.05 g/mol
- Exact mass
- 261.9491 Da
- Melting point
- 54.5 °C
- Boiling point
- 277 °C
- logP
- 2.08Crippen estimate
- Polar surface area
- 26.3 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 1
Hazards
Danger
- H318 Causes serious eye damage97.6% of notifiers
Aggregated from 42 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P264+P265, P280, P305+P354+P338, P317
Identifiers
CAS number
618-91-7SMILES
COC(=O)c1cccc(I)c1InChIKey
NPXOIGSBRLCOSD-UHFFFAOYSA-NInChI
InChI=1S/C8H7IO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,1H3Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
7 names
- Benzoic acid, 3-iodo-, methyl ester
- Benzoic acid, m-iodo-, methyl ester
- Methyl m-iodobenzoate
- 3-(Methoxycarbonyl)iodobenzene
- m-Iodobenzoic acid methyl ester
- NSC 34639
- 3-Iodobenzoic acid methyl ester
Work with Methyl 3-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 isophthalate1459-93-472 % similar
Dimethyl 5-iodoisophthalate51839-15-768 % similar
Ethyl 3-iodobenzoate58313-23-864 % similar
Methyl 4-iodobenzoate619-44-363 % similar
m-Chlorobenzoic acid methyl ester2905-65-962 % similar
Methyl m-fluorobenzoate455-68-562 % similar
Methyl 3-bromobenzoate618-89-362 % similar
Methyl m-toluate99-36-562 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds