Structure & Deep Data of Toluene (C7H8)

Chemical Structure Description

A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The toluene molecule contains a total of 15 bond(s). There are 7 non-H bond(s), 6 multiple bond(s), 6 aromatic bond(s), and 1 six-membered ring(s). Images of the chemical structure of toluene are given below:

The 2D chemical structure image of toluene is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of toluene are implied to be located at the corner(s) and hydrogen atoms attached to carbon atoms are not indicated – each carbon atom is considered to be associated with enough hydrogen atoms to provide the carbon atom with four bonds.

The 3D chemical structure image of toluene is based on the ball-and-stick model which displays both the three-dimensional position of the atoms and the bonds between them. The radius of the spheres is therefore smaller than the rod lengths in order to provide a clearer view of the atoms and bonds throughout the chemical structure model of toluene. Download structure data file (SDF/MOL) file of this compound.

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Additional Information for Identifying Toluene Molecule

• SMILES (Simplified Molecular-Input Line-Entry System) string of toluene

  The SMILES string of toluene is Cc1ccccc1, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the toluene.

• Structure Data File (SDF/MOL File) of toluene

  The structure data file (SDF/MOL File) of toluene is available for download in the SDF page of toluene, which provides the information about the atoms, bonds, connectivity and coordinates of toluene. The toluene structure data file can be imported to most of the cheminformatics software systems and applications.

• Chemical formula of toluene

  The molecular formula of toluene is available in chemical formula page of toluene, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.

• Molecular weight of toluene

  The molecular weight of toluene is available in molecular weight page of toluene, which is calculated as the sum of the atomic weights of each constituent element multiplied by the number of atoms of that element in the molecular formula.

• Other names (synonyms) or registry numbers of toluene

  The toluene compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of toluene including the various registry numbers, if available:

  • BBV-76024126
  • 1202864-97-8
  • 1053657-77-4
  • Toluene, puriss. p.a., ACS reagent, reag. ISO, reag. Ph. Eur., >=99.7% (GC)
  • Toluene, suitable for 1000 per JIS, for residue analysis, >=99.8%
  • Toluene, absolute, over molecular sieve (H2O <=0.005%), >=99.7% (GC)
  • TOLUENE (TECHNICAL) (SEE ALSOTOLUENE (NITRATION GRADE) NTP10009-V)
  • Toluene, suitable for 300 per JIS, for residue analysis, >=99.8%
  • Toluene, p.a., ACS reagent, reag. ISO, reag. Ph. Eur., 99.5%
  • Toluene, HPLC Plus, for HPLC, GC, and residue analysis, >=99.9%

  • TOLUENE (SEE ALSO TOLUENE (TECHNICAL), NTP 11617-L)
  • Toluene, suitable for 5000 per JIS, for residue analysis
  • Toluene, pharmaceutical secondary standard; traceable to USP
  • Toluene, p.a., ACS reagent, reag. ISO, 99.5%
  • SR-01000944565-1
  • I01-4407
  • Toluene, ACS spectrophotometric grade, >=99.5%
  • A801937
  • 300204X
  • Toluene, for residue analysis, >=99.8% (GC)

  • Toluene liquid density, NIST(R) SRM(R) 211d
  • Toluene, suitable for scintillation, >=99.7%
  • Toluene, suitable for determination of dioxins
  • S0638
  • Toluene, anhydrous, ZerO2(TM), 99.8%
  • Toluene, UV HPLC spectroscopic, 99.5%
  • Toluene, for HPLC, >=99.7% (GC)
  • Toluene disproportionation catalyst ZA-90
  • 50643-04-4
  • Toluene, Laboratory Reagent, >=99.3%

  • Toluene, JIS special grade, >=99.5%
  • Toluene [UN1294] [Flammable liquid]
  • Toluene, SAJ first grade, >=99.0%
  • Toluene, puriss., >=99.5% (GC)
  • Toluene [UN1294] [Flammable liquid]
  • RTR-002003
  • Toluene, purification grade, 99.8%
  • Poly(1,4-phenylenemethylene)(9CI)
  • BDBM50008558
  • ANW-44012

  • Toluene, PRA grade, >=99.8%
  • Toluene, for HPLC, >=99.9%
  • Toluene, for HPLC, >=99.8%
  • Toluene, technical grade, 95.0%
  • Toluene, AR, rectified, 99.5%
  • Toluene, LR, sulfur free, 99%
  • LTBB002867
  • Toluene, HPLC grade, 99.8%
  • Toluene GC, for residue analysis
  • Toluene, LR, rectified, 99%

  • Toluene, for HPLC, 99.9%
  • Toluene, AR, >=99.5%
  • GTPL5481
  • Toluene, p.a., 99.5%
  • Toluene, ASTM, 99.5%
  • Toluene, anhydrous, 99.8%
  • BIDD:ER0288
  • Toluene, LR, >=99%
  • Toluene, Semiconductor Grade
  • Toluene, Environmental Grade

  • Residual Solvent - Toluene
  • EC 203-625-9
  • Toluene Reagent Grade ACS
  • Toluene, 99% 1L
  • OTOLINE (9CI)
  • TOLUENE- D8
  • Toluene, 99.5%
  • PHENYL, METHYL-
  • 4i7k
  • Toluene, HPLC Grade

  • Toluene, ACS reagent
  • Toluene, for HPLC
  • Toluene (Technical)
  • Toluene HPLC grade
  • Toluene ACS Grade
  • Benzylidyne radical
  • 2-methyl benzene
  • 1-Methylbenzene
  • toluene-
  • 4-methylbenzene

  • 2-methylbenzene
  • Dracyl
  • Cresyl
  • Anisen
  • CAS-108-88-3
  • Toluene, ACS reagent, >=99.5%
  • Tolueno
  • Toluene, analytical standard
  • Otoline
  • MFCD00008512

  • Toluene, anhydrous
  • Toluene, Spectrophotometric Grade
  • 3FPU23BG52
  • p-toluene
  • para-toluene
  • paratoluene
  • EPA Pesticide Chemical Code 080601
  • RCRA waste no. U220
  • UN 1294
  • CP 25

  • Benzene, methyl
  • methyl-Benzene
  • Caswell No. 859
  • RCRA waste number U220
  • Toluolo [Italian]
  • Tolueno [Spanish]
  • Toluen [Czech]
  • Tolueen [Dutch]
  • monomethyl benzene
  • phenyl methane

  • Toluolo
  • Tolueen
  • Methane, phenyl-
  • tolu-sol
  • antisal 1a
  • methylbenzol
  • methacide
  • Toluen
  • Benzene, methyl-
  • Phenylmethane

  • 108-88-3
  • toluol
  • toluene

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Toluene Identification Summary Frequently Asked Questions (FAQs)

What’s the chemical formula of toluene?
C7H8
How many atoms and what are the elements included the toluene molecule?
15 atom(s) - 8 Hydrogen atom(s) and 7 Carbon atom(s)
How many chemical bonds and what kind of bonds are included the toluene structure?
15 bond(s) - 7 non-H bond(s), 6 multiple bond(s), 6 aromatic bond(s), and 1 six-membered ring(s)
What’s the toluene’s molecular weight?
92.13842 g/mol
What’s the SMILES code of toluene?
Cc1ccccc1
What’s the InChI string of toluene?
InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3
What’s the InChIKey code of toluene?
YXFVVABEGXRONW-UHFFFAOYSA-N

14129 The contents of this page can freely be shared if cited as follows:
Source: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN technology
commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).