Methyl 2,4-difluorobenzoate
Properties
- Molecular formula
- C8H6F2O2
- Molar mass
- 172.13 g/mol
- Exact mass
- 172.0336 Da
- Boiling point
- 190–194 °C
- logP
- 1.75Crippen estimate
- Polar surface area
- 26.3 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 1
Hazards
Danger
- H302 Harmful if swallowed95.3% of notifiers
- H315 Causes skin irritation100% of notifiers
- H318 Causes serious eye damage95.3% of notifiers
- H335 May cause respiratory irritation95.3% of notifiers
Aggregated from 43 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+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, P501
Identifiers
CAS number
106614-28-2SMILES
COC(=O)c1ccc(F)cc1FInChIKey
YQUHULOBTDYMAG-UHFFFAOYSA-NInChI
InChI=1S/C8H6F2O2/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4H,1H3Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
2 names
- Benzoic acid, 2,4-difluoro-, methyl ester
- 2,4-Difluorobenzoic acid methyl ester
Work with Methyl 2,4-difluorobenzoate
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
Methyl 4-fluoro-2-methoxybenzoate204707-42-671 % similar
Dimethyl 2-fluoroterephthalate5292-47-771 % similar
Methyl 2-amino-4-fluorobenzoate2475-81-269 % similar
4-Bromo-2-fluoro-benzoic acid methyl ester179232-29-267 % similar
Methyl 2-fluoro-4-hydroxybenzoate197507-22-567 % similar
Methyl 2-amino-5-fluorobenzoate319-24-467 % similar
Methyl 4-fluorosalicylate392-04-167 % similar
Methyl 2-chloro-4-fluorobenzoate85953-29-367 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.
Same formula
3,5-Difluoro-2-methylbenzoic acid1003710-06-2
2,5-Difluoro-4-methylbenzoic acid103877-80-1
3,5-Difluorophenylacetic acid105184-38-1
2,4-Difluoro-3-methylbenzoic acid112857-68-8
Methyl 2,6-difluorobenzoate13671-00-6
1-(3,5-Difluoro-2-hydroxyphenyl)ethan-1-one140675-42-9
2,3-Difluorobenzeneacetic acid145689-41-4
4,5-Difluoro-2-methoxybenzaldehyde145742-34-3