Molecular properties
- Formula
- C9H8O4
- Molar mass
- 180.16 g·mol−1
- Exact mass
- 180.0423 Da
- 6
- 1
- 4
- 63.60 Ų
- 1.2 (PubChem computed XLogP3-AA descriptor)
- CAS
- 50-78-2
- PubChem CID
- 2244
Molecule record
Aspirin
C9H8O4
180.16 g/mol
Show IUPAC name
IUPAC name
2-acetyloxybenzoic acid
Interactions
- Polarity
- Often polar; exact polarity depends on size, substitution, and ionization state.
- Acid-base behavior
- Review ionizable groups and pKa data where available; ChemForge does not infer definitive acid-base state from identity alone.
- Intermolecular forces
- Assess dispersion, dipole interactions, hydrogen bonding, and ionic character from the functional groups shown.
Functional groups
Alcohol
Alkene
Aromatic ring
Carboxylic acid
Ester
Phenol
Physical properties
| Property | Value | Conditions | Source |
|---|---|---|---|
| Logp | 1.2 | PubChem computed XLogP3-AA descriptor | PubChem(link only) |
Common names and synonyms
- 2-Acetoxybenzoic acid
- 50-78-2
- ACETYLSALICYLIC ACID
- Acenterine
- Aceticyl
- Acetonyl
- Acetophen
- Acetosalin
Show all 22 synonyms
- Acylpyrin
- Aspirdrops
- Benaspir
- Ecotrin
- Empirin
- Endydol
- Measurin
- O-Acetylsalicylic acid
- Pharmacin
- Polopiryna
- Premaspin
- Salcetogen
- Salicylic acid acetate
- o-Acetoxybenzoic acid
Structure identifiers
- Canonical SMILES
- CC(=O)OC1=CC=CC=C1C(=O)O
- Isomeric SMILES
- CC(=O)OC1=CC=CC=C1C(=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)
- InChIKey
- BSYNRYMUTXBXSQ-UHFFFAOYSA-N
- PubChem CID
- 2244
Spectroscopy
Tabs appear only for spectra stored with clear provenance.
Simulated FTIR trace
Predicted FTIR / %T
4 cm-1 resolution / deterministic instrument profile
Hover for cursor
Peak assignments
3350 cm−1broad O-H (simulated)
3000 cm−1broad acid O-H (simulated)
1710 cm−1C=O acid (simulated)
1740 cm−1C=O ester (simulated)
1180 cm−1C-O ester (simulated)
1645 cm−1C=C alkene (simulated)
3030 cm−1aromatic C-H (simulated)
1600 cm−1aromatic C=C (simulated)
Simulated NMR
On-demand educational prediction for Aspirin; not experimental data.
Simulated EI mass spectrum
On-demand educational fragmentation for Aspirin; not experimental data.
Related molecules
Sources
Molecule identity
Retrieved 8/7/2026. Reuse status is summarized by the badge; open the source for full details.
simulated IR
ChemForge original educational simulation.