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Molecule
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
Identifiers
CAS Registry Number
70-30-4
SMILES
Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl
InChI Key
ACGUYXCXAPNIKK-UHFFFAOYSA-N
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
Names and Synonyms
- Hexachlorophene Common Name
- Phenol, 2,2′-methylenebis[3,4,6-trichloro- Synonym
- 2,2′-Methylenebis[3,4,6-trichlorophenol] Synonym
- AT 7 Synonym
- G 11 (bactericide) Synonym
- Almederm Synonym
- Bis(3,5,6-trichloro-2-hydroxyphenyl)methane Synonym
- 2,2′-Dihydroxy-3,3′,5,5′,6,6′-hexachlorodiphenylmethane Synonym
- 2,2′-Dihydroxy-3,5,6,3′,5′,6′-hexachlorodiphenylmethane Synonym
- Exofene Synonym
- Fostril Synonym
- Gamophen Synonym
- Gamophene Synonym
- Germa-Medica Synonym
- Hexachlorophen Synonym
- Hexachlorophene Synonym
- Hexophene Synonym
- Hexosan Synonym
- Septisol Synonym
- Steral Synonym
- Surgi-Cen Synonym
- Surofene Synonym
- Nabac Synonym
- Bis(2-hydroxy-3,5,6-trichlorophenyl)methane Synonym
- Neosept V Synonym
- pHisoHex Synonym
- Cotofilm Synonym
- 2,2′,3,3′,5,5′-Hexachloro-6,6′-dihydroxydiphenylmethane Synonym
- B 32 Synonym
- Ritosept Synonym
- Hexachlorofen Synonym
- Acigena Synonym
- Tersaseptic Synonym
- Hexabalm Synonym
- Septofen Synonym
- Hexafen Synonym
- Steraskin Synonym
- Distodin Synonym
- Fesia-sin Synonym
- G 11 Synonym
- Dermadex Synonym
- Bilevon Synonym
- Soy-Dome Synonym
- NSC 49115 Synonym
- NSC 9887 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 406.91 g/mol | CAS Common Chemistry |
| 406.90700000000004 g/mol | RDKit | |
| 406.907 g/mol | RDKit | |
| 406.889 g/mol | chempirical lib | |
| 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 |
| 6.609 | RDKit | |
| Molar Refractivity | 89.07959999999999 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 403.849895512 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 406.91 g/mol. Edit any field — others recompute live.
