4-Fluoro-3-formyl-benzoic acid

C₈H₅FO₃CAS 845885-90-7168.12 g/mol

Open in Covalent MOL file

Aldehyde Aryl halide Carboxylic acid

Properties

Molecular formula: C₈H₅FO₃
Molar mass: 168.12 g/mol
Exact mass: 168.0223 Da
logP: 1.34Crippen estimate
Polar surface area: 54.4 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 2

Hazards

Warning

H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled50% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 2 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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

845885-90-7

SMILES

C1=CC(=C(C=C1C(=O)O)C=O)F

InChIKey

SKPWEADPCJMLID-UHFFFAOYSA-N

InChI

InChI=1S/C8H5FO3/c9-7-2-1-5(8(11)12)3-6(7)4-10/h1-4H,(H,11,12)

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with 4-Fluoro-3-formyl-benzoic acid

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

3-Formyl-4-hydroxybenzoic acid584-87-264 % similar 3,4-Difluorobenzoic acid455-86-764 % similar 4-Fluoro-3-hydroxybenzoic acid51446-31-258 % similar 3-Bromo-4-formylbenzoic acid91760-66-658 % similar 3-Bromo-4-fluorobenzoic acid1007-16-557 % similar 3-Amino-4-fluorobenzoic acid2365-85-757 % similar 4-Fluoro-3-methylbenzoic acid403-15-657 % similar 3-Chloro-4-fluorobenzoic acid403-16-757 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Fluoro-5-formylbenzoic acid 95550363-85-4

Elsewhere

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