phenol;toluene;dihydrochloride

C13H16Cl2O — CID 174548899

IUPACphenol;toluene;dihydrochloride
SMILESCc1ccccc1.Cl.Cl.Oc1ccccc1
InChIInChI=1S/C7H8.C6H6O.2ClH/c1-7-5-3-2-4-6-7;7-6-4-2-1-3-5-6;;/h2-6H,1H3;1-5,7H;2*1H
InChIKeyZXRUILZIDMOOQO-UHFFFAOYSA-N
MW259.18 g/mol
LogP4.23
Rot. Bonds

About phenol;toluene;dihydrochloride

phenol;toluene;dihydrochloride (PubChem CID 174548899) has the molecular formula C13H16Cl2O and a molecular weight of 259.18 g/mol. Its IUPAC name is phenol;toluene;dihydrochloride.

Molecular Properties

Compound Namephenol;toluene;dihydrochloride
PubChem CID174548899
Molecular FormulaC13H16Cl2O
Molecular Weight259.18 g/mol
Exact Mass258.06
IUPAC Namephenol;toluene;dihydrochloride
SMILESCc1ccccc1.Cl.Cl.Oc1ccccc1
InChIInChI=1S/C7H8.C6H6O.2ClH/c1-7-5-3-2-4-6-7;7-6-4-2-1-3-5-6;;/h2-6H,1H3;1-5,7H;2*1H
InChIKeyZXRUILZIDMOOQO-UHFFFAOYSA-N
XLogP4.23
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.18
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of phenol;toluene;dihydrochloride?
The IUPAC name of phenol;toluene;dihydrochloride (CID 174548899) is phenol;toluene;dihydrochloride.
What is the SMILES notation for phenol;toluene;dihydrochloride?
The canonical SMILES for phenol;toluene;dihydrochloride is Cc1ccccc1.Cl.Cl.Oc1ccccc1.
What is the InChIKey of phenol;toluene;dihydrochloride?
The InChIKey is ZXRUILZIDMOOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8.C6H6O.2ClH/c1-7-5-3-2-4-6-7;7-6-4-2-1-3-5-6;;/h2-6H,1H3;1-5,7H;2*1H.
What are the key properties of phenol;toluene;dihydrochloride?
phenol;toluene;dihydrochloride has a molecular weight of 259.18 g/mol, XLogP of 4.23, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for phenol;toluene;dihydrochloride is sourced from PubChem (CID 174548899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).