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Molecule
Heptachlor
CAS: 76-44-8 · C10H5Cl7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 76-44-8
- Molecular Formula
- C10H5Cl7
- Molecular Mass
- 373.32 g/mol
Identifiers
CAS Registry Number
76-44-8
SMILES
ClC1=C(Cl)C2(Cl)C3C(Cl)C=CC3C1(Cl)C2(Cl)Cl
InChI Key
FRCCEHPWNOQAEU-UHFFFAOYSA-N
InChI
InChI=1S/C10H5Cl7/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17/h1-5H
Names and Synonyms
- Heptachlor Common Name
- 4,7-Methano-1H-indene, 1,4,5,6,7,8,8-heptachloro-3a,4,7,7a-tetrahydro- Synonym
- 4,7-Methanoindene, 1,4,5,6,7,8,8-heptachloro-3a,4,7,7a-tetrahydro- Synonym
- 1,4,5,6,7,8,8-Heptachloro-3a,4,7,7a-tetrahydro-4,7-methano-1H-indene Synonym
- E 3314 Synonym
- ENT 15,152 Synonym
- Heptachlor Synonym
- 1,4,5,6,7,8,8-Heptachloro-3a,4,7,7a-tetrahydro-4,7-methanoindene Synonym
- 1,4,5,6,7,10,10-Heptachloro-4,7,8,9-tetrahydro-4,7-methyleneindene Synonym
- Velsicol 104 Synonym
- Agroceres Synonym
- Heptachlorane Synonym
- Rhodiachlor Synonym
- 3-Chlorochlordene Synonym
- 1,4,5,6,7,8,8-Heptachloro-3α,4,7,7α-tetrahydro-4,7-endo-methanoindene Synonym
- Aahepta Synonym
- GPKh Synonym
- Hepta Synonym
- Arbinex 30TN Synonym
- Heptox Synonym
- NSC 8930 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 373.32 g/mol | CAS Common Chemistry |
| 373.321 g/mol | RDKit | |
| 373.3 g/mol | chempirical lib | |
| Density | 1.57 g/cm³ | CAS Common Chemistry |
| 1.57 g/cm3 @ 9 °C | CAS Common Chemistry | |
| Canonical SMILES | ClC1=C(Cl)C2(Cl)C3C(Cl)C=CC3C1(Cl)C2(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C10H5Cl7/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=FRCCEHPWNOQAEU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 95-96 °C | CAS Common Chemistry |
| Name | Heptachlor | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.241500000000001 | RDKit |
| 5.2415 | RDKit | |
| Molar Refractivity | 76.09800000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 369.82109392 g/mol | RDKit |
| Boiling Point | 145 °C @ 1.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 373.32 g/mol; density = 1.570 g/mL. Edit any field — others recompute live.
