2-Fluoro-5-formylbenzoic acid 95

C₈H₅FO₃CAS 550363-85-4168.12 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

Danger

H301 Toxic if swallowed33.3% of notifiers
H302 Harmful if swallowed33.3% of notifiers
H311 Toxic in contact with skin33.3% of notifiers
H315 Causes skin irritation66.7% of notifiers
H319 Causes serious eye irritation66.7% of notifiers
H331 Toxic if inhaled33.3% 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

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

550363-85-4

SMILES

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

InChIKey

XZUFXXPSLGVLFC-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

1 names

2-Fluoro-5-formylbenzoic acid

Work with 2-Fluoro-5-formylbenzoic acid 95

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

5-Formylsalicylic acid616-76-264 % similar 2,5-Difluorobenzoic acid2991-28-860 % similar 2-Fluoro-5-hydroxybenzoic acid51446-30-158 % similar 2-Fluoro-5-iodobenzoic acid124700-41-057 % similar 5-Bromo-2-fluorobenzoic acid146328-85-057 % similar 2-Fluoro-5-methylbenzoic acid321-12-057 % similar 5-Chloro-2-fluorobenzoic acid394-30-957 % similar 5-Amino-2-fluorobenzoic acid56741-33-457 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Fluoro-3-formyl-benzoic acid845885-90-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook