ChemArche
Sign inAccount

Molecule record

Toluene

C7H8

92.14 g/mol

Show IUPAC name

IUPAC name

Methylbenzene

2D structure for Toluene

Molecular properties

Formula
C7H8
Molar mass
92.14 g·mol−1
Exact mass
92.0626 Da
4
0
0
0.00 Ų
2.7 (PubChem computed XLogP3-AA descriptor)
CAS
108-88-3
PubChem CID
1140

Interactions

Polarity
Often weakly polar or nonpolar unless other structural features dominate.
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

Physical properties

PropertyValueConditionsSource
Logp2.7PubChem computed XLogP3-AA descriptorPubChem(link only)

Common names and synonyms

  • 1-Methylbenzene
  • 108-88-3
  • Benzene, methyl-
  • CP 25
  • Caswell No. 859
  • DTXSID7021360
  • Methane, phenyl-
  • NCI-C07272
Show all 22 synonyms
  • Phenylmethane
  • RCRA waste number U220
  • Tolueen
  • Toluen
  • Tolueno
  • Toluolo
  • antisal 1a
  • methacide
  • methyl benzene
  • methylbenzol
  • monomethyl benzene
  • phenyl methane
  • tolu-sol
  • toluol

Structure identifiers

Canonical SMILES
CC1=CC=CC=C1
Isomeric SMILES
CC1=CC=CC=C1
InChI
InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3
InChIKey
YXFVVABEGXRONW-UHFFFAOYSA-N
PubChem CID
1140

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

1645 cm−1C=C alkene (simulated)
3030 cm−1aromatic C-H (simulated)
1600 cm−1aromatic C=C (simulated)
2960 cm−1sp3 C-H (simulated)

Simulated NMR

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

Simulated EI mass spectrum

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

Related molecules

2D structure for Benzoic acid

Benzoic acid

C7H6O2122.12 g·mol−1

2D structure for benzene

benzene

C6H678.11 g·mol−1

2D structure for phenol

phenol

C6H6O94.11 g·mol−1

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