1-chloro-3-methylbenzene;ethane

C9H13Cl — CID 123907748

IUPAC1-chloro-3-methylbenzene;ethane
SMILESCC.Cc1cccc(Cl)c1
InChIInChI=1S/C7H7Cl.C2H6/c1-6-3-2-4-7(8)5-6;1-2/h2-5H,1H3;1-2H3
InChIKeyNDRVKEMVPLXVKV-UHFFFAOYSA-N
MW156.66 g/mol
LogP3.67
Rot. Bonds

About 1-chloro-3-methylbenzene;ethane

1-chloro-3-methylbenzene;ethane (PubChem CID 123907748) has the molecular formula C9H13Cl and a molecular weight of 156.66 g/mol. Its IUPAC name is 1-chloro-3-methylbenzene;ethane.

Molecular Properties

Compound Name1-chloro-3-methylbenzene;ethane
PubChem CID123907748
Molecular FormulaC9H13Cl
Molecular Weight156.66 g/mol
Exact Mass156.07
IUPAC Name1-chloro-3-methylbenzene;ethane
SMILESCC.Cc1cccc(Cl)c1
InChIInChI=1S/C7H7Cl.C2H6/c1-6-3-2-4-7(8)5-6;1-2/h2-5H,1H3;1-2H3
InChIKeyNDRVKEMVPLXVKV-UHFFFAOYSA-N
XLogP3.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.66
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-methylbenzene;ethane?
The IUPAC name of 1-chloro-3-methylbenzene;ethane (CID 123907748) is 1-chloro-3-methylbenzene;ethane.
What is the SMILES notation for 1-chloro-3-methylbenzene;ethane?
The canonical SMILES for 1-chloro-3-methylbenzene;ethane is CC.Cc1cccc(Cl)c1.
What is the InChIKey of 1-chloro-3-methylbenzene;ethane?
The InChIKey is NDRVKEMVPLXVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7Cl.C2H6/c1-6-3-2-4-7(8)5-6;1-2/h2-5H,1H3;1-2H3.
What are the key properties of 1-chloro-3-methylbenzene;ethane?
1-chloro-3-methylbenzene;ethane has a molecular weight of 156.66 g/mol, XLogP of 3.67, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-methylbenzene;ethane is sourced from PubChem (CID 123907748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).