SDF/Mol File of 1-chloro-3-isocyanato-2-methylbenzene (C8H6ClNO)

Structure Data File (SDF/MOL File) Description

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Additional Information for Identifying 1-chloro-3-isocyanato-2-methylbenzene Molecule

• Chemical structure of 1-chloro-3-isocyanato-2-methylbenzene

  By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 1-chloro-3-isocyanato-2-methylbenzene is available in chemical structure page of 1-chloro-3-isocyanato-2-methylbenzene, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.

• Molecular weight of 1-chloro-3-isocyanato-2-methylbenzene

  The molecular weight of 1-chloro-3-isocyanato-2-methylbenzene is available in molecular weight page of 1-chloro-3-isocyanato-2-methylbenzene, which is calculated as the sum of the atomic masses of each constituent element multiplied by the number of atoms of that element.

• Chemical formula of 1-chloro-3-isocyanato-2-methylbenzene

  The chemical formula of 1-chloro-3-isocyanato-2-methylbenzene is given in chemical formula page of 1-chloro-3-isocyanato-2-methylbenzene, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.

• InChI (IUPAC International Chemical Identifier) information of 1-chloro-3-isocyanato-2-methylbenzene

  An alternative way of expressing structural information in text format is InChI. The full standard InChI of 1-chloro-3-isocyanato-2-methylbenzene is:

  InChI=1S/C8H6ClNO/c1-6-7(9)3-2-4-8(6)10-5-11/h2-4H,1H3

  It can provide a standard way to encode the molecular information of 1-chloro-3-isocyanato-2-methylbenzene to facilitate the search for the compound information in databases and on the web.

  The condensed, 27 character standard InChIKey (hashed version of the full standard InChI) of 1-chloro-3-isocyanato-2-methylbenzene is:

  InChIKey=NGQMCUWZGVMILT-UHFFFAOYSA-N

  The InChIKey may allow easier web searches for 1-chloro-3-isocyanato-2-methylbenzene, but it needs to be linked to the full InChI to get back to the original structure of the 1-chloro-3-isocyanato-2-methylbenzene since the full standard InChI cannot be reconstructed from the InChIKey.

• Other names (synonyms) or registry numbers of 1-chloro-3-isocyanato-2-methylbenzene

  The 1-chloro-3-isocyanato-2-methylbenzene compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 1-chloro-3-isocyanato-2-methylbenzene including the registry numbers are listed below, if available:

  • C-04941
  • EN300-146742
  • BBV-36966913
  • ZX-AN007043
  • I01-13925
  • A825087
  • R1654
  • 3-Chloro-2-methylphenyl isocyanate, 98%
  • 1-chloranyl-3-isocyanato-2-methyl-benzene
  • Benzene,1-chloro-3-isocyanato-2-methyl-

  • MFCD00037036
  • 2706AE
  • ALBB-007521
  • 2-Chloro-6-isocyanatotoluene
  • 1-chloro-3-isocyanato-2-methyl-benzene
  • 3-chloro-2-methylbenzenisocyanate
  • 3-Chloro-2-methylphenylisocyanate
  • 3-Chloro-2-methylphenyl isocyanate
  • 40397-90-8

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1-chloro-3-isocyanato-2-methylbenzene Identification Summary Frequently Asked Questions (FAQs)

What’s the 1-chloro-3-isocyanato-2-methylbenzene formula?
C8H6ClNO
How many atoms and what elements are included in the 1-chloro-3-isocyanato-2-methylbenzene molecule?
17 atom(s) - 6 Hydrogen atom(s), 8 Carbon atom(s), 1 Nitrogen atom(s), 1 Oxygen atom(s), and 1 Chlorine atom(s)
How many chemical bonds and what kind of bonds are in the 1-chloro-3-isocyanato-2-methylbenzene structure?
17 bond(s) - 11 non-H bond(s), 8 multiple bond(s), 1 rotatable bond(s), 2 double bond(s), 6 aromatic bond(s), 1 six-membered ring(s), and 1 isocyanate(s) (aromatic)
What’s the 1-chloro-3-isocyanato-2-methylbenzene’s molar mass?
167.59204 g/mol
What’s the SMILES structure of 1-chloro-3-isocyanato-2-methylbenzene?
Cc1c(Cl)cccc1N=C=O
What’s the InChI code of 1-chloro-3-isocyanato-2-methylbenzene?
InChI=1S/C8H6ClNO/c1-6-7(9)3-2-4-8(6)10-5-11/h2-4H,1H3
What’s the InChIKey format of 1-chloro-3-isocyanato-2-methylbenzene?
NGQMCUWZGVMILT-UHFFFAOYSA-N

14 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).