chempirical

Methyl 2-chloro-4-fluorobenzoate

C8H6ClFO2CAS 85953-29-3188.58 g/mol

Open in Covalent MOL file
OOFCl
Aryl halideEster

Properties

Molecular formula
C8H6ClFO2
Molar mass
188.58 g/mol
Exact mass
188.0040 Da
logP
2.27Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
85953-29-3
SMILES
COC(=O)C1=C(C=C(C=C1)F)Cl
InChIKey
YZDLPZNWBRBZMZ-UHFFFAOYSA-N
InChI
InChI=1S/C8H6ClFO2/c1-12-8(11)6-3-2-5(10)4-7(6)9/h2-4H,1H3

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Work with Methyl 2-chloro-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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Methyl 2,4-difluorobenzoate106614-28-267 % similar Methyl 2,4-dichlorobenzoate35112-28-867 % similar Methyl 2-amino-4-fluorobenzoate2475-81-265 % similar 4-Bromo-2-chlorobenzoic acid methyl ester185312-82-763 % similar Methyl 4-fluoro-2-methoxybenzoate204707-42-663 % similar Methyl 4-fluoro-2-hydroxybenzoate392-04-163 % similar Methyl 4-amino-2-chlorobenzoate46004-37-963 % similar Methyl 2-chlorobenzoate610-96-863 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

2-Chloro-4-fluorobenzeneacetic acid177985-32-9 4-Chloro-2-fluorophenylacetic acid194240-75-0 2-(3-Chloro-5-fluorophenyl)acetic acid202001-00-1 3-Chloro-2-fluorobenzeneacetic acid261762-96-3 2-Fluoro-4-methoxybenzoylchloride321-24-4 2-Chloro-6-fluoro-3-methylbenzoic acid32890-89-4 6-Chloro-2-fluoro-3-methylbenzoic acid32890-90-7 2-Chloro-6-fluorobenzeneacetic acid37777-76-7

Elsewhere

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