Back to Search
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.
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 |
