2-Chloro-4-fluoro-5-nitrobenzoic acid

C7H3ClFNO4CAS 114776-15-7219.55 g/mol

Open in Covalent MOL file
N+OO−FClOOH
Aryl halideCarboxylic acidNitro

Properties

Molecular formula
C7H3ClFNO4
Molar mass
219.55 g/mol
Exact mass
218.9735 Da
logP
2.09Crippen estimate
Polar surface area
80.4 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number
114776-15-7
SMILES
C1=C(C(=CC(=C1[N+](=O)[O-])F)Cl)C(=O)O
InChIKey
SYZKAFCPWNFONG-UHFFFAOYSA-N
InChI
InChI=1S/C7H3ClFNO4/c8-4-2-5(9)6(10(13)14)1-3(4)7(11)12/h1-2H,(H,11,12)

Weigh it out

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

Work with 2-Chloro-4-fluoro-5-nitrobenzoic 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

2,4-Difluoro-5-nitrobenzoic acid153775-33-874 % similar 2,5-Difluoro-4-nitrobenzoic acid116465-48-670 % similar 4,5-Difluoro-2-nitrobenzoic acid20372-63-863 % similar 2-Chloro-4,5-difluorobenzoic acid110877-64-063 % similar 1,2-Dichloro-4-fluoro-5-nitrobenzene2339-78-863 % similar 2,4-Dichloro-5-fluoro-3-nitrobenzoic acid106809-14-760 % similar 2-Chloro-4-fluoro-5-nitrophenol84478-75-160 % similar 2,4-Dichloro-3,5-dinitrobenzoic acid52729-03-059 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Chloro-2-fluoro-5-nitrobenzoic acid35112-05-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook