4-(4′-Hexylphenyl)benzoic acid

C₁₉H₂₂O₂CAS 59662-48-5282.38 g/mol

Open in Covalent MOL file

Carboxylic acid

Properties

Molecular formula: C₁₉H₂₂O₂
Molar mass: 282.38 g/mol
Exact mass: 282.1620 Da
logP: 5.17Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 7

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation80% of notifiers

Aggregated from 5 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

59662-48-5

SMILES

CCCCCCc1ccc(-c2ccc(C(=O)O)cc2)cc1

InChIKey

ROJCBWVSXWIGAL-UHFFFAOYSA-N

InChI

InChI=1S/C19H22O2/c1-2-3-4-5-6-15-7-9-16(10-8-15)17-11-13-18(14-12-17)19(20)21/h7-14H,2-6H2,1H3,(H,20,21)

Weigh it out

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

Names and synonyms

5 names

[1,1′-Biphenyl]-4-carboxylic acid, 4′-hexyl-
4′-Hexyl[1,1′-biphenyl]-4-carboxylic acid
4-Hexylbiphenyl-4′-carboxylic acid
4′-Hexylbiphenyl-4-carboxylic acid
4′-Hexyl-1,1′-biphenyl-4-carboxylic acid

Work with 4-(4′-Hexylphenyl)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

4′-Heptylbiphenyl-4-carboxylic acid58573-94-7100 % similar 4′-Pentyl[1,1′-biphenyl]-4-carboxylic acid59662-47-497 % similar 4-Hexylbenzoic acid21643-38-991 % similar 4-Octylbenzoic acid3575-31-391 % similar 4-Nonylbenzoic acid38289-46-291 % similar 4-Heptylbenzoic acid38350-87-791 % similar 4'-Butyl-[1,1'-biphenyl]-4-carboxylic acid59662-46-388 % similar 4-Pentylbenzoic acid26311-45-588 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Androsta-1,4,6-triene-3,17-dione633-35-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook