15-(3,4-Dichlorophenyl)pentadecanoic acid

C₂₁H₃₂Cl₂O₂CAS 116409-73-5387.38 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid

Properties

Molecular formula: C₂₁H₃₂Cl₂O₂
Molar mass: 387.38 g/mol
Exact mass: 386.1779 Da
logP: 7.69Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 15

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from the 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

116409-73-5

SMILES

C1=CC(=C(C=C1CCCCCCCCCCCCCCC(=O)O)Cl)Cl

InChIKey

FYSQGGGVGFUGIY-UHFFFAOYSA-N

InChI

InChI=1S/C21H32Cl2O2/c22-19-16-15-18(17-20(19)23)13-11-9-7-5-3-1-2-4-6-8-10-12-14-21(24)25/h15-17H,1-14H2,(H,24,25)

Weigh it out

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

Work with 15-(3,4-Dichlorophenyl)pentadecanoic 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-(3,4-Dichlorophenyl)propionic acid25173-68-677 % similar 3,4-Dichlorophenylacetic acid5807-30-762 % similar 9-Phenylnonanoic acid16269-06-061 % similar 8-Phenyloctanoic acid26547-51-361 % similar 7-Phenyl heptanoic acid40228-90-861 % similar Benzenepentadecanoic acid40228-93-161 % similar 6-Phenylhexanoic acid5581-75-961 % similar Benzenepentanoic acid2270-20-458 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook