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Aspirin
CAS: 50-78-2 | C9H8O4
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
50-78-2
Molecular Formula:
C9H8O4
Molecular Mass:
180.16 g/mol
Names and Synonyms:
Aspirin
Benzoic acid, 2-(acetyloxy)-
Rhodine
Salicylic acid acetate
2-(Acetyloxy)benzoic acid
Aceticyl
Acetilum acidulatum
Acetophen
Acetosal
Acetosalic acid
Acetosalin
o-Acetoxybenzoic acid
2-Acetoxybenzoic acid
Acetylin
Acetylsal
Acidum acetylsalicylicum
Acylpyrin
Aspirin
Aspirine
Aspro
Asteric
A.S.A. Empirin
Helicon
Measurin
Salacetin
Salcetogen
Saletin
Xaxa
Acetylsalicylic acid
Asagran
Rhonal
Acenterine
SP 189
ASA
Duramax
Ecotrin
Entrophen
Enterosarine
Neuronika
Endydol
Acetisal
Colfarit
Acisal
Dolean pH 8
AC 5230
Acesal
Polopiryna
o-Carboxyphenyl acetate
Triple-sal
Rheumintabletten
Idragin
Yasta
Benaspir
Temperal
Bialpirina
2-Carboxyphenyl acetate
Globentyl
Novid
Globoid
O-Acetylsalicylic acid
Micristin
Acetysal
Acetard
Medisyl
Caprin
ECM
Empirin
Istopirin
o-(Acetyloxy)benzoic acid
Endosprin
Aspro Clear
Kapsazal
Aspropharm
Zorprin
Aspirina 03
Rhodine NC RP
Acesan
Miniasal
Aspirin Protect 100
Aspirin Protect 300
Melhoral
Claradin
Coricidin
Contrheuma Retard
Aspalon
Aspergum
Bialpirinia
Enterophen
Solpyron
Easprin
Darvon Compound
Extren
Gelprin
Nu-seals
Supac
Acetyonyl
Persistin
Acimetten
Coricidin D
Aspirdrops
Salycylacetylsalicylic acid
Ascriptin
Crystar
Ascoden 30
Asatard
Entericin
Albyl E
Adiro
Cardioaspirina
Ewin
Dominal
Toldex
NSC 27223
NSC 406186
Ascolong
Aspirin-Direkt
Asaflow
Trombyl
Magnecyl
Lysoprin (pharmaceutical)
Salospir
Rhodine 2312
Astrix
Mycropyrin
Colsprin
Ecosprin
Cardioaspirin
Anopyrin
Ecopirin
ThromboASS
Coraspin
Cardiomagnyl
Angettes 75
Bayaspirin
IWN 11
Rhodine 3118
Rhodine 3220
Zosprin
Aspirina
Rivo
Durlaza
Rodine 3220
Rhodine 3040
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)
Key Properties
Boiling Point
197-200 °C @ Press: 7 Torr
CAS Common Chemistry
Melting Point
135 °C
CAS Common Chemistry
Density
1.40 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.16 g/mol | CAS Common Chemistry |
| 180.15899999999996 g/mol | RDKit | |
| 180.042258736 g/mol | RDKit | |
| Density | 1.40 g/cm³ | CAS Common Chemistry |
| 1.40 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 197-200 °C @ Press: 7 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C=1C=CC=CC1OC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=BSYNRYMUTXBXSQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 135 °C | CAS Common Chemistry |
| Name | Aspirin | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.60000000000001 Ų | RDKit |
| LogP | 1.3101 | RDKit |
| Molar Refractivity | 44.71030000000002 | RDKit |
Related Molecules
Other compounds with formula C9H8O4
