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Aspirin
CAS: 50-78-2 | C9H8O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
50-78-2
Molecular Formula:
C9H8O4
Molecular Weight:
180.15899999999996 g/mol
Names and Synonyms:
Aspirin
ECM
Caprin
Medisyl
Acetard
Acetylsalicylic acid
Xaxa
Saletin
Salcetogen
Salacetin
Measurin
Helicon
A.S.A. Empirin
Asteric
Aspro
Aspirine
Aspirin
Acylpyrin
Acidum acetylsalicylicum
Acetylsal
Acetylin
2-Acetoxybenzoic acid
o-Acetoxybenzoic acid
Acetosalin
Acetosalic acid
Acetosal
Acetophen
Acetilum acidulatum
Aceticyl
2-(Acetyloxy)benzoic acid
Salicylic acid acetate
Rhodine
Benzoic acid, 2-(acetyloxy)-
Empirin
Rhodine 3040
Rodine 3220
Durlaza
Rivo
Aspirina
Zosprin
Rhodine 3220
Rhodine 3118
IWN 11
Bayaspirin
Angettes 75
Cardiomagnyl
Coraspin
ThromboASS
Ecopirin
Anopyrin
Cardioaspirin
Ecosprin
Colsprin
Mycropyrin
Astrix
Rhodine 2312
Salospir
Lysoprin (pharmaceutical)
Magnecyl
Trombyl
Asaflow
Aspirin-Direkt
Ascolong
NSC 406186
NSC 27223
Toldex
Dominal
Ewin
Cardioaspirina
Adiro
Albyl E
Entericin
Asatard
Ascoden 30
Crystar
Ascriptin
Salycylacetylsalicylic acid
Aspirdrops
Coricidin D
Acimetten
Persistin
Acetyonyl
Supac
Nu-seals
Gelprin
Extren
Darvon Compound
Easprin
Solpyron
Enterophen
Bialpirinia
Aspergum
Aspalon
Contrheuma Retard
Coricidin
Claradin
Melhoral
Aspirin Protect 300
Aspirin Protect 100
Miniasal
Acesan
Rhodine NC RP
Aspirina 03
Zorprin
Aspropharm
Kapsazal
Aspro Clear
Endosprin
o-(Acetyloxy)benzoic acid
Istopirin
Acetysal
Micristin
O-Acetylsalicylic acid
Globoid
Novid
Globentyl
2-Carboxyphenyl acetate
Bialpirina
Temperal
Benaspir
Yasta
Idragin
Rheumintabletten
Triple-sal
o-Carboxyphenyl acetate
Polopiryna
Acesal
AC 5230
Dolean pH 8
Acisal
Colfarit
Acetisal
Endydol
Neuronika
Enterosarine
Entrophen
Ecotrin
Duramax
ASA
SP 189
Acenterine
Rhonal
Asagran
Identifiers:
SMILES:
CC(=O)Oc1ccccc1C(=O)O
InChI:
InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 180.16 g/mol | Legacy Database |
| density | 1.40 g/cm³ | Legacy Database |
| cas-boiling-point | 197-200 °C @ Press: 7 Torr None | Legacy Database |
| cas-canonical-smile | O=C(O)C=1C=CC=CC1OC(=O)C None | Legacy Database |
| cas-density | 1.40 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12) None | Legacy Database |
| cas-inchi-key | InChIKey=BSYNRYMUTXBXSQ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 135 °C None | Legacy Database |
| cas-name | Aspirin None | Legacy Database |
| LogP | 1.3101 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 180.15899999999996 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 180.042258736 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 13 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 63.60000000000001 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 44.71030000000002 | RDKit |
