2-[2-(4-Chlorophenyl)acetyl]benzoic acid

C₁₅H₁₁ClO₃CAS 53242-76-5274.70 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid Ketone

Properties

Molecular formula: C₁₅H₁₁ClO₃
Molar mass: 274.70 g/mol
Exact mass: 274.0397 Da
logP: 3.46Crippen estimate
Polar surface area: 54.4 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 4

Hazards

Warning

H302 Harmful if swallowed60% of notifiers
H315 Causes skin irritation20% of notifiers
H317 May cause an allergic skin reaction40% of notifiers
H319 Causes serious eye irritation20% of notifiers
H335 May cause respiratory irritation20% of notifiers
H351 Suspected of causing cancer40% of notifiers
H361 Suspected of damaging fertility or the unborn child40% of notifiers
H413 May cause long lasting harmful effects to aquatic life20% of notifiers

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

53242-76-5

SMILES

O=C(O)c1ccccc1C(=O)Cc1ccc(Cl)cc1

InChIKey

BDSINYHJZLINDJ-UHFFFAOYSA-N

InChI

InChI=1S/C15H11ClO3/c16-11-7-5-10(6-8-11)9-14(17)12-3-1-2-4-13(12)15(18)19/h1-8H,9H2,(H,18,19)

Weigh it out

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

Names and synonyms

4 names

Benzoic acid, 2-[2-(4-chlorophenyl)acetyl]-
Benzoic acid, 2-[(4-chlorophenyl)acetyl]-
2-(p-Chlorophenylacetyl)benzoic acid
2-((4-Chlorophenyl)acetyl)benzoic acid

Work with 2-[2-(4-Chlorophenyl)acetyl]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

2-(4-Chlorobenzoyl)benzoic acid85-56-357 % similar 4'-Chloro-biphenyl-2-carboxylic acid7079-15-455 % similar 1-(4-Chlorophenyl)-2-phenylethanone1889-71-054 % similar Phthalic acid88-99-352 % similar (4-Chlorophenyl)acetic acid1878-66-650 % similar 4-Chlorophthalic acid89-20-350 % similar Potassium phthalate29801-94-348 % similar Potassium hydrogen phthalate877-24-748 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Chlorflurenol methyl2536-31-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook