Methyl 4-fluorobenzoate
Properties
- Molecular formula
- C8H7FO2
- Molar mass
- 154.14 g/mol
- Exact mass
- 154.0430 Da
- Melting point
- 4.5 °C
- Boiling point
- 197 °C
- logP
- 1.61Crippen estimate
- Polar surface area
- 26.3 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 1
Hazards
Danger
- H302 Harmful if swallowed85.4% of notifiers
- H315 Causes skin irritation100% of notifiers
- H318 Causes serious eye damage85.4% of notifiers
- H319 Causes serious eye irritation14.6% of notifiers
- H335 May cause respiratory irritation97.9% of notifiers
Aggregated from 48 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501
Identifiers
CAS number
403-33-8SMILES
COC(=O)c1ccc(F)cc1InChIKey
MSEBQGULDWDIRW-UHFFFAOYSA-NInChI
InChI=1S/C8H7FO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,1H3Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
6 names
- Benzoic acid, 4-fluoro-, methyl ester
- Benzoic acid, p-fluoro-, methyl ester
- Methyl p-fluorobenzoate
- 4-Fluorobenzoic acid methyl ester
- NSC 102770
- 4-Methoxycarbonyl-1-fluorobenzene
Work with Methyl 4-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 terephthalate120-61-675 % similar
4,4′-Dimethyl [1,1′-biphenyl]-4,4′-dicarboxylate792-74-567 % similar
Methyl 3,5-difluorobenzoate216393-55-466 % similar
Methyl m-fluorobenzoate455-68-565 % similar
Methyl p-toluate99-75-262 % similar
Methyl benzoate93-58-361 % similar
Methyl 4-chlorobenzoate1126-46-160 % similar
Methyl anisate121-98-260 % 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