Acetylsalicylsalicylic acid

C₁₆H₁₂O₆CAS 530-75-6300.27 g/mol

Open in Covalent MOL file

Carboxylic acid Ester

Properties

Molecular formula: C₁₆H₁₂O₆
Molar mass: 300.27 g/mol
Exact mass: 300.0634 Da
Melting point: 159 °C
logP: 2.53Crippen estimate
Polar surface area: 89.9 Å²
H-bond donors / acceptors: 1 / 5
Rotatable bonds: 4

Hazards

Warning

H315 Causes skin irritation98.1% of notifiers
H319 Causes serious eye irritation98.1% of notifiers
H335 May cause respiratory irritation98.1% of notifiers

Aggregated from 54 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

530-75-6

SMILES

CC(=O)Oc1ccccc1C(=O)Oc1ccccc1C(=O)O

InChIKey

DDSFKIFGAPZBSR-UHFFFAOYSA-N

InChI

InChI=1S/C16H12O6/c1-10(17)21-14-9-5-3-7-12(14)16(20)22-13-8-4-2-6-11(13)15(18)19/h2-9H,1H3,(H,18,19)

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

Names and synonyms

8 names

Benzoic acid, 2-(acetyloxy)-, 2-carboxyphenyl ester
Salicylic acid, salicylate, acetate
Salicylacetylsalicylic acid
Diplosal acetate
Acesalum
Diplosalacetat
2-[(2-Acetoxybenzoyl)oxy]benzoic acid
2-[[2-(Acetyloxy)benzoyl]oxy]benzoic acid

Work with Acetylsalicylsalicylic 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

Aspirin50-78-285 % similar Guacetisal55482-89-868 % similar Salicylsalicylic acid552-94-365 % similar Methyl 2-acetoxybenzoate580-02-964 % similar 3-Acetoxy-O-toluic acid168899-58-963 % similar Benorylate5003-48-560 % similar 2-Methoxybenzoic acid529-75-954 % similar o-Anisic acid579-75-954 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Hispidulin1447-88-7 Luteolin 7-methyl ether20243-59-8 Geraldol21511-25-1 Kaempferide491-54-3 Chrysoeriol491-71-4 Diosmetin520-34-3 Tectorigenin548-77-6 Rhamnocitrin569-92-6

Elsewhere

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