Methyl m-fluorobenzoate
Properties
- Molecular formula
- C8H7FO2
- Molar mass
- 154.14 g/mol
- Exact mass
- 154.0430 Da
- Melting point
- −10 °C
- Boiling point
- 194–195 °C
- logP
- 1.61Crippen estimate
- Polar surface area
- 26.3 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 1
Hazards
Danger
- H227 Combustible liquid33.3% of notifiers
- H301 Toxic if swallowed33.3% of notifiers
- H315 Causes skin irritation66.7% of notifiers
- H319 Causes serious eye irritation66.7% of notifiers
- H335 May cause respiratory irritation66.7% of notifiers
Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P210, P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403, P403+P233, P405, P501
Identifiers
CAS number
455-68-5SMILES
COC(=O)c1cccc(F)c1InChIKey
YXZNVLYXBIIIOB-UHFFFAOYSA-NInChI
InChI=1S/C8H7FO2/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
4 names
- Benzoic acid, 3-fluoro-, methyl ester
- Benzoic acid, m-fluoro-, methyl ester
- Methyl 3-fluorobenzoate
- 3-Fluorobenzoic acid methyl ester
Work with Methyl m-fluorobenzoate
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 isophthalate1459-93-475 % similar
Methyl 3,5-difluorobenzoate216393-55-470 % similar
Methyl 4-fluorobenzoate403-33-865 % similar
m-Chlorobenzoic acid methyl ester2905-65-964 % similar
Methyl 3-bromobenzoate618-89-364 % similar
Methyl m-toluate99-36-564 % similar
Ethyl 3-fluorobenzoate451-02-563 % similar
Methyl 3-hydroxybenzoate19438-10-962 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.
Same formula
2-Fluoro-3-methoxybenzaldehyde103438-88-6
2-Fluoro-5-methoxybenzaldehyde105728-90-3
4-Fluoro-3-methoxybenzaldehyde128495-46-5
2-Fluoro-6-methoxybenzaldehyde146137-74-8
4'-Fluoro-2'-hydroxyacetophenone1481-27-2
Fluorophenylacetic acid1578-63-8
5-Fluoro-2-methoxybenzaldehyde19415-51-1
2-Fluoro-3-methylbenzoic acid315-31-1