Phenol

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for Phenol are summarized together with 3D and 2D structures and relevant physico-chemical properties.

What is the Phenol?

The molecule Phenol presents a molecular formula of C6H6O and its IUPAC name is phenol.

Phenol, also known as carbolic acid, is an aromatic compound colorless and crystalline solid with a sweet, tarry odor. Phenol is highly reactive and is used in a variety of industrial and commercial applications..

One of the main uses of phenol is as a raw material in the production of plastics, resins, and fibers. It is also used as a starting material for the manufacture of a wide range of chemicals, including pharmaceuticals, dyes, and detergents..

In addition to its industrial uses, phenol has also been used as a disinfectant and antiseptic. It has been shown to be effective at killing a wide range of microorganisms, including bacteria, fungi, and viruses. As a result, it has been used in the treatment of wounds and as a disinfectant in hospitals and other healthcare settings..

However, phenol can be toxic when ingested or inhaled in large amounts, and it can irritate the skin and eyes. Therefore, it is important to handle it with caution and to use protective measures, such as gloves and goggles, when working with it..

Summary

From all the above, this molecule is a versatile compound with a range of industrial and commercial applications. While it has useful properties, it is also toxic and should be handled with caution..

3D structure

Cartesian coordinates

Geometry of Phenol in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

 

Phenol ISWSIDIOOBJBQZ-UHFFFAOYSA-N chemical compound 2D structure molecule svg
Phenol

 

Molecule descriptors

 
IUPAC namephenol
InChI codeInChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H
InChI KeyISWSIDIOOBJBQZ-UHFFFAOYSA-N
SMILESOc1ccccc1

Other names (synonyms)

IUPAC nomenclature provides a standardized method for naming chemical compounds. Although this system is widely used in chemistry, many chemical compounds have also other names commonly used in different contexts. These synonyms can come from a variety of sources and are used for a variety of purposes.

One common source of synonyms for chemical compounds is the common or trivial names, assigned on the basis of appearance, properties, or origin of the molecule.

Another source of synonyms are historical or obsolete names employed in the past, however replaced nowadays by more modern or standardized names.

In addition to common and historical names, chemical compounds may also have synonyms that are specific to a particular field or industry.

  • (14C)Phenol
  • 108-95-2
  • 17442-59-0
  • 1ai7
  • 1li2
  • 2-allphenol
  • 2-phenyl alcohol
  • 27073-41-2
  • 339NCG44TV
  • 3f39
  • 4i7l
  • 61788-41-8
  • 63496-48-0
  • 65996-83-0
  • 73607-76-8
  • AI3-01814
  • AM802906
  • Acide carbolique
  • Anbesol
  • BDBM26187
  • BIDD:ER0293
  • BP-30160
  • Baker's p and s
  • Benzene, hydroxy-
  • Benzenol
  • Benzophenol
  • C00146
  • C6H5OH
  • CCRIS 504
  • Campho-Phenique Cold Sore Gel
  • Campho-Phenique Gel
  • Carbolic oil
  • Carbolicum acidum
  • Carbolsaeure
  • Carbolsaure
  • Caswell No. 649
  • Cepastat lozenges
  • Cuticura pain relieving ointment
  • D00033
  • DB03255
  • DSSTox_CID_1124
  • DSSTox_GSID_21124
  • DSSTox_RID_75955
  • EC 203-632-7
  • ENT-1814
  • EPA Pesticide Chemical Code 064001
  • Extracts, coal tar oil alk.
  • F1908-0106
  • FEMA No. 3223
  • FT-0645154
  • FT-0673707
  • FT-0693833
  • Fenol
  • Fenolo
  • Fenosmolin
  • Fenosmoline
  • HSDB 113
  • Hydroxy-benzene
  • Hydroxybenzene
  • Izal
  • J-610001
  • Karbolsaeure
  • Liquefied phenol
  • Liquefied phenol (JP17)
  • Liquified Phenol
  • MFCD00002143
  • MLS001065591
  • Monohydroxy benzene
  • Monohydroxybenzene
  • Monophenol
  • NA 2821
  • NCGC00091454-01
  • NCGC00091454-02
  • NCGC00091454-03
  • NCGC00091454-04
  • NCGC00091454-05
  • NCGC00091454-06
  • NCGC00091454-07
  • NCGC00254019-01
  • NCGC00259188-01
  • NCI-C50124
  • NSC 36808
  • NSC-36808
  • NSC36808
  • Oxybenzene
  • P1610
  • P2771
  • PHENOL (2,3,4,5,6-D5)
  • Paoscle
  • PhOH
  • Phenic
  • Phenic acid
  • Phenic alcohol
  • Phenol
  • Phenol (Granulated)
  • Phenol (JP17/USP)
  • Phenol alcohol
  • Phenol for disinfection (JP17)
  • Phenol homopolymer
  • Phenol molten
  • Phenol polymer-bound
  • Phenol solution
  • Phenol solution, 1 M in dichloromethane
  • Phenol solution, 1.0 M in THF
  • Phenol solutions
  • Phenol stock solution, 100 mg/dL, standard
  • Phenol synthetic
  • Phenol, Glass Distilled Under Argon
  • Phenol, detached crystals
  • Phenol, dimer
  • Phenol, for molecular biology
  • Phenol, labeled with carbon-14
  • Phenol, liquefied
  • Phenol, liquified
  • Phenol, molten
  • Phenol, pure
  • Phenol, solid
  • Phenol, sulfurated
  • Phenol, synthetic
  • Phenol, ultrapure
  • Phenol,(S)
  • Phenol,liquified
  • Phenolated water
  • Phenolated water for disinfection
  • Phenole
  • Phenosmolin
  • Phenyl alcohol
  • Phenyl hydrate
  • Phenyl hydroxide
  • Phenylic acid
  • Phenylic alcohol
  • Q130336
  • Rcra waste number U188
  • SMR000568492
  • STL194294
  • Salicylic acid related compound c
  • Synthetic phenol
  • UN 1671
  • UN 1671 (solid)
  • UN 2312
  • UN 2312 (molten)
  • UN 2821
  • UN1671
  • UN2312
  • UN2821
  • Un 2812 (solution)
  • WLN: QR
  • acide phenique
  • arenols
  • bmse000290
  • bmse010026
  • carbolic acid
  • hydroxy benzene
  • p-Hydroxy polystyrene (100-200 mesh, 0.5-1.5 mmol/g)@CRLFMFCD03703209
  • phenol
  • phenylalcohol

Reference codes for other databases

There exist several different chemical codes commonly used in orded to identify molecules:
  • ZINC5133329
  • CAS-108-95-2
  • UNII-339NCG44TV
  • AKOS000119025
  • DTXSID5021124
  • CHEMBL14060
  • CHEBI:15882
  • CHEBI:33853
  • Tox21_113463
  • Tox21_201639
  • Tox21_300042
  • Tox21_113463_1
  • EINECS 203-632-7
  • EINECS 262-972-4

Physico-Chemical properties

IUPAC namephenol
Molecular formulaC6H6O
Molecular weight94.1112
Melting point (ºC)
Boiling point (ºC)
Density (g/cm3)
Molar refractivity28.47
LogP1.4
Topological polar surface area20.2

LogP and topological polar surface area (TPSA) values were estimated using Open Babel software.

The n-octanol/water partition coeficient (Kow) data is applied in toxicology and drug research. Kow values are used, to guess the environmental fate of persistent organic pollutants. High partition coefficients values, tend to accumulate in the fatty tissue of organisms. Molecules with a log(Kow) (or LogP) greater than 5 are considered to bioaccumulate.

TPSA values are the sum of the surface area over all polar atoms or molecules, mainly oxygen and nitrogen, also including hydrogen atoms.

In medicinal chemistry, TPSA is used to assess the ability of a drug to permeabilise cells.

For molecules to penetrate the blood-brain barrier (and act on receptors in the central nervous system), TPSA values below 90 Å2 are required. Thus, molecules with a polar surface area greater than 140 Å2 tend to be poorly permeable to cell membranes.