phenol

C6H6O — CID 996

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IUPACphenol
SMILESOc1ccccc1
InChIInChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H
InChIKeyISWSIDIOOBJBQZ-UHFFFAOYSA-N
MW94.11 g/mol
LogP1.39
Rot. Bonds

About phenol

phenol (PubChem CID 996) has the molecular formula C6H6O and a molecular weight of 94.11 g/mol. Its IUPAC name is phenol.

Molecular Properties

Compound Namephenol
PubChem CID996
Molecular FormulaC6H6O
Molecular Weight94.11 g/mol
Exact Mass94.04
IUPAC Namephenol
SMILESOc1ccccc1
InChIInChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H
InChIKeyISWSIDIOOBJBQZ-UHFFFAOYSA-N
XLogP1.39
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50094.11
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

Hydroquinone
CID 785
Catechol
CID 289
P-Cresol
CID 2879
O-Cresol
CID 335
M-Cresol
CID 342
Resorcinol
CID 5054
4-Chlorophenol
CID 4684
Phloroglucinol
CID 359
3-Chlorophenol
CID 7933
Phenolate Sodium
CID 4445035
4-Vinylphenol
CID 62453
Chavicol
CID 68148

Frequently Asked Questions

What is the IUPAC name of phenol?
The IUPAC name of phenol (CID 996) is phenol.
What is the SMILES notation for phenol?
The canonical SMILES for phenol is Oc1ccccc1.
What is the InChIKey of phenol?
The InChIKey is ISWSIDIOOBJBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H.
What are the key properties of phenol?
phenol has a molecular weight of 94.11 g/mol, XLogP of 1.39, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for phenol is sourced from PubChem (CID 996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).