ChemArche
Sign inAccount

Molecule record

ANISOLE

C7H8O

108.14 g/mol

2D structure for ANISOLE

Molecular properties

Formula
C7H8O
Molar mass
108.14 g·mol−1
Exact mass
108.0575 Da
4
0
1
9.20 Ų
2.1 (PubChem computed XLogP3-AA descriptor)
CAS
100-66-3
PubChem CID
7519

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

Alkene
Aromatic ring
Ether
Phenol

Physical properties

PropertyValueConditionsSource
Logp2.1PubChem computed XLogP3-AA descriptorPubChem(link only)

Common names and synonyms

  • 100-66-3
  • 202-876-1
  • 4-methoxybenzene
  • Anisol
  • Anizol
  • B3W693GAZH
  • Benzene, methoxy
  • Benzene, methoxy-
Show all 22 synonyms
  • CHEBI:16579
  • DTXCID2021608
  • DTXSID4041608
  • Ether, methyl phenyl
  • FEMA No. 2097
  • HSDB 44
  • Methoxy-Benzene
  • Methoxybenzene
  • Methyl phenyl ether
  • NSC-7920
  • Phenol methyl ether
  • Phenoxymethane
  • Phenyl methyl ether
  • RefChem:5555

Structure identifiers

Canonical SMILES
COC1=CC=CC=C1
Isomeric SMILES
COC1=CC=CC=C1
InChI
InChI=1S/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3
InChIKey
RDOXTESZEPMUJZ-UHFFFAOYSA-N
PubChem CID
7519

Spectroscopy

Tabs appear only for spectra stored with clear provenance.

Open library

IR spectrum

ChemArche Original Educational Content(redistributable)

Simulated FTIR trace

Predicted FTIR / %T

4 cm-1 resolution / deterministic instrument profile

Hover for cursor
4000350030002500200015001000500100500wavenumber (cm−1)transmittance (%)

Peak assignments

3350 cm−1broad O-H (simulated)
1645 cm−1C=C alkene (simulated)
3030 cm−1aromatic C-H (simulated)
1600 cm−1aromatic C=C (simulated)
1100 cm−1C-O ether (simulated)
2960 cm−1sp3 C-H (simulated)

Simulated NMR

On-demand educational prediction for ANISOLE; not experimental data.

Simulated EI mass spectrum

On-demand educational fragmentation for ANISOLE; not experimental data.

Sources

Molecule identity

Retrieved 8/7/2026. Reuse status is summarized by the badge; open the source for full details.

PubChem(link only)

simulated IR

ChemForge original educational simulation.

ChemArche Original Educational Content(redistributable)
Open source record