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Hexachlorophene
CAS: 70-30-4 | C13H6Cl6O2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
70-30-4
Molecular Formula:
C13H6Cl6O2
Molecular Mass:
406.91 g/mol
Names and Synonyms:
Hexachlorophene
Phenol, 2,2′-methylenebis[3,4,6-trichloro-
2,2′-Methylenebis[3,4,6-trichlorophenol]
AT 7
G 11 (bactericide)
Almederm
Bis(3,5,6-trichloro-2-hydroxyphenyl)methane
2,2′-Dihydroxy-3,3′,5,5′,6,6′-hexachlorodiphenylmethane
2,2′-Dihydroxy-3,5,6,3′,5′,6′-hexachlorodiphenylmethane
Exofene
Fostril
Gamophen
Gamophene
Germa-Medica
Hexachlorophen
Hexachlorophene
Hexophene
Hexosan
Septisol
Steral
Surgi-Cen
Surofene
Nabac
Bis(2-hydroxy-3,5,6-trichlorophenyl)methane
Neosept V
pHisoHex
Cotofilm
2,2′,3,3′,5,5′-Hexachloro-6,6′-dihydroxydiphenylmethane
B 32
Ritosept
Hexachlorofen
Acigena
Tersaseptic
Hexabalm
Septofen
Hexafen
Steraskin
Distodin
Fesia-sin
G 11
Dermadex
Bilevon
Soy-Dome
NSC 49115
NSC 9887
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
Key Properties
Boiling Point
479 °C
CAS Common Chemistry
Melting Point
164-165 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 406.91 g/mol | CAS Common Chemistry |
| 406.90700000000004 g/mol | RDKit | |
| 403.849895512 g/mol | RDKit | |
| Boiling Point | 479 °C | CAS Common Chemistry |
| Canonical SMILES | ClC=1C=C(Cl)C(O)=C(C1Cl)CC=2C(Cl)=C(Cl)C=C(Cl)C2O | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=ACGUYXCXAPNIKK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 164-165 °C | CAS Common Chemistry |
| Name | Hexachlorophene | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 6.609000000000001 | RDKit |
| Molar Refractivity | 89.07959999999999 | RDKit |
