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Hexachlorophene

CAT: 0127-OR1078510-02Size: 5 gDry Ice: NoHazardous: No
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CAS Number
70-30-4
Synonyms
3,3',5,5',6,6'-Hexachloro-2,2'-dihydroxydiphenylmethane / 2,2'-Methylenebis (3,4,6-trichlorophenol)
MDL Number
MFCD00002171
Purity
>95.0%
Smiles
C1=C (C (=C (C (=C1Cl) Cl) CC2=C (C (=CC (=C2Cl) Cl) Cl) O) O) Cl

Chemical Information

Hexachlorophene

Hexachlorophene is an organochlorine compound that is diphenylmethane in which each of the phenyl groups is substituted by chlorines at positions 2, 3, and 5, and by a hydroxy group at position 6. An antiseptic that is effective against Gram-positive organisms, it is used in soaps and creams for the treatment of various skin disorders. It is also used in agriculture as an acaricide and fungicide, but is not approved for such use within the European Union. It has a role as an acaricide, an antibacterial agent, an antiseptic drug and an antifungal agrochemical. It is a polyphenol, a trichlorobenzene and a bridged diphenyl fungicide.

CAS Number70-30-4
PubChem CID3598
IUPAC Name3,4,6-trichloro-2-[(2,3,5-trichloro-6-hydroxyphenyl)methyl]phenol
Molecular FormulaC13H6Cl6O2
Molecular Weight406.9
XLogP7.5
Topological Polar Surface Area40.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count21
Formal Charge0
Complexity328
SMILES
C1=C(C(=C(C(=C1Cl)Cl)CC2=C(C(=CC(=C2Cl)Cl)Cl)O)O)Cl
InChI
InChI=1S/C13H6Cl6O2/c14-6-2-8(16)12(20)4(10(6)18)1-5-11(19)7(15)3-9(17)13(5)21/h2-3,20-21H,1H2
InChIKey
ACGUYXCXAPNIKK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Hexachlorophene
CAS: 70-30-4
CID: 3598
Formula: C13H6Cl6O2
MW: 406.9
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight406.9
XLogP37.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass405.846945
Monoisotopic Mass403.849896
Topological Polar Surface Area40.5 Ų
Heavy Atom Count21
Formal Charge0
Complexity328
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
B6140-500Hexachlorophene
A16217-1000Hexachlorophene 1000mg
S-2160Hexachlorophene - 1ML
H2034-88KHexachlorophene (2,2’-Methylenebis-[3,4,6-trichlorophenol])
RESVOC052SVOC Std Hexachlorophene 2000ug/mL in DCM - 1ML
RESVOC051SVOC Std Hexachlorophene 1000ug/mL in DCM - 1ML
MBS6025912-01Hexachlorophene (2,2'-Methylenebis-[3,4,6-trichlorophenol])

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