SDF/Mol File of 1-[(1S)-1-chloroethyl]-4-methylbenzene (C9H11Cl)

Structure Data File (SDF/MOL File) Description

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Additional Information for Identifying 1-[(1S)-1-chloroethyl]-4-methylbenzene Molecule

• Chemical structure of 1-[(1S)-1-chloroethyl]-4-methylbenzene

  By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 1-[(1S)-1-chloroethyl]-4-methylbenzene is available in chemical structure page of 1-[(1S)-1-chloroethyl]-4-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-[(1S)-1-chloroethyl]-4-methylbenzene

  The molecular weight of 1-[(1S)-1-chloroethyl]-4-methylbenzene is available in molecular weight page of 1-[(1S)-1-chloroethyl]-4-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-[(1S)-1-chloroethyl]-4-methylbenzene

  The chemical formula of 1-[(1S)-1-chloroethyl]-4-methylbenzene is given in chemical formula page of 1-[(1S)-1-chloroethyl]-4-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-[(1S)-1-chloroethyl]-4-methylbenzene

  An alternative way of expressing structural information in text format is InChI. The full standard InChI of 1-[(1S)-1-chloroethyl]-4-methylbenzene is:

  InChI=1S/C9H11Cl/c1-7-3-5-9(6-4-7)8(2)10/h3-6,8H,1-2H3/t8-/m0/s1

  It can provide a standard way to encode the molecular information of 1-[(1S)-1-chloroethyl]-4-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-[(1S)-1-chloroethyl]-4-methylbenzene is:

  InChIKey=WQLQKKZHEUQVBU-QMMMGPOBSA-N

  The InChIKey may allow easier web searches for 1-[(1S)-1-chloroethyl]-4-methylbenzene, but it needs to be linked to the full InChI to get back to the original structure of the 1-[(1S)-1-chloroethyl]-4-methylbenzene since the full standard InChI cannot be reconstructed from the InChIKey.

• Other names (synonyms) or registry numbers of 1-[(1S)-1-chloroethyl]-4-methylbenzene

  The 1-[(1S)-1-chloroethyl]-4-methylbenzene compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 1-[(1S)-1-chloroethyl]-4-methylbenzene including the registry numbers are listed below, if available:

  
  
  None available.

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1-[(1S)-1-chloroethyl]-4-methylbenzene Identification Summary Frequently Asked Questions (FAQs)

What’s the 1-[(1S)-1-chloroethyl]-4-methylbenzene formula?
C9H11Cl
How many atoms and what elements are included in the 1-[(1S)-1-chloroethyl]-4-methylbenzene molecule?
21 atom(s) - 11 Hydrogen atom(s), 9 Carbon atom(s), and 1 Chlorine atom(s)
How many chemical bonds and what kind of bonds are in the 1-[(1S)-1-chloroethyl]-4-methylbenzene structure?
21 bond(s) - 10 non-H bond(s), 6 multiple bond(s), 1 rotatable bond(s), 6 aromatic bond(s), and 1 six-membered ring(s)
What’s the 1-[(1S)-1-chloroethyl]-4-methylbenzene’s molar mass?
154.63634 g/mol
What’s the SMILES structure of 1-[(1S)-1-chloroethyl]-4-methylbenzene?
CC(Cl)c1ccc(C)cc1
What’s the InChI code of 1-[(1S)-1-chloroethyl]-4-methylbenzene?
InChI=1S/C9H11Cl/c1-7-3-5-9(6-4-7)8(2)10/h3-6,8H,1-2H3/t8-/m0/s1
What’s the InChIKey format of 1-[(1S)-1-chloroethyl]-4-methylbenzene?
WQLQKKZHEUQVBU-QMMMGPOBSA-N

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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).