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Hexachlorophene

CAS: 70-30-4 | C13H6Cl6O2

2D Structure

3D Structure

Loading 3D structure...

Basic Information

CAS Registry Number: 70-30-4
Molecular Formula: C13H6Cl6O2
Molecular Weight: 406.90700000000004 g/mol

Names and Synonyms:

Hexachlorophene
NSC 9887
NSC 49115
Soy-Dome
Bilevon
Dermadex
G 11
Fesia-sin
Distodin
Steraskin
Hexafen
Septofen
Hexabalm
Tersaseptic
Acigena
Hexachlorofen
Ritosept
B 32
2,2′,3,3′,5,5′-Hexachloro-6,6′-dihydroxydiphenylmethane
Cotofilm
pHisoHex
Neosept V
Bis(2-hydroxy-3,5,6-trichlorophenyl)methane
Nabac
Surofene
Surgi-Cen
Steral
Septisol
Hexosan
Hexophene
Hexachlorophene
Hexachlorophen
Germa-Medica
Gamophene
Gamophen
Fostril
Exofene
2,2′-Dihydroxy-3,5,6,3′,5′,6′-hexachlorodiphenylmethane
2,2′-Dihydroxy-3,3′,5,5′,6,6′-hexachlorodiphenylmethane
Bis(3,5,6-trichloro-2-hydroxyphenyl)methane
Almederm
G 11 (bactericide)
AT 7
2,2′-Methylenebis[3,4,6-trichlorophenol]
Phenol, 2,2′-methylenebis[3,4,6-trichloro-

Identifiers:

SMILES:
Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl
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

Spectral Data

NMR, IR, and Mass spectral data

1H NMR
13C NMR
Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment
200 ppm 180 160 140 120 100 80 60 40 20 0 ppm
Shift (ppm) DEPT Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

External Resources

All Properties

Comprehensive physical and chemical properties

Physical Properties

Property Value Source
molecular_mass 406.91 g/mol Legacy Database
cas-boiling-point 479 °C None Legacy Database
cas-canonical-smile ClC=1C=C(Cl)C(O)=C(C1Cl)CC=2C(Cl)=C(Cl)C=C(Cl)C2O None Legacy Database
cas-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 None Legacy Database
cas-inchi-key InChIKey=ACGUYXCXAPNIKK-UHFFFAOYSA-N None Legacy Database
cas-melting-point 164-165 °C None Legacy Database
cas-name Hexachlorophene None Legacy Database
LogP 6.609000000000001 RDKit

Molecular

Property Value Source
Molecular Weight 406.90700000000004 g/mol RDKit

Exact

Property Value Source
Exact Molecular Weight 403.849895512 g/mol RDKit

Heavy

Property Value Source
Heavy Atom Count 21 count RDKit

Hydrogen

Property Value Source
Hydrogen Bond Acceptors 2 count RDKit
Hydrogen Bond Donors 2 count RDKit

Rotatable

Property Value Source
Rotatable Bonds 2 count RDKit

Aromatic

Property Value Source
Aromatic Ring Count 2 count RDKit

Topological

Property Value Source
Topological Polar Surface Area 40.46 Ų RDKit

Molar

Property Value Source
Molar Refractivity 89.07959999999999 RDKit

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