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Heptachlor
CAS: 76-44-8 | C10H5Cl7
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
76-44-8
Molecular Formula:
C10H5Cl7
Molecular Mass:
373.32 g/mol
Names and Synonyms:
Heptachlor
4,7-Methano-1H-indene, 1,4,5,6,7,8,8-heptachloro-3a,4,7,7a-tetrahydro-
4,7-Methanoindene, 1,4,5,6,7,8,8-heptachloro-3a,4,7,7a-tetrahydro-
1,4,5,6,7,8,8-Heptachloro-3a,4,7,7a-tetrahydro-4,7-methano-1H-indene
E 3314
ENT 15,152
Heptachlor
1,4,5,6,7,8,8-Heptachloro-3a,4,7,7a-tetrahydro-4,7-methanoindene
1,4,5,6,7,10,10-Heptachloro-4,7,8,9-tetrahydro-4,7-methyleneindene
Velsicol 104
Agroceres
Heptachlorane
Rhodiachlor
3-Chlorochlordene
1,4,5,6,7,8,8-Heptachloro-3α,4,7,7α-tetrahydro-4,7-endo-methanoindene
Aahepta
GPKh
Hepta
Arbinex 30TN
Heptox
NSC 8930
Identifiers:
SMILES:
ClC1=C(Cl)C2(Cl)C3C(Cl)C=CC3C1(Cl)C2(Cl)Cl
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
Key Properties
Boiling Point
145 °C @ Press: 1.5 Torr
CAS Common Chemistry
Melting Point
95-96 °C
CAS Common Chemistry
Density
1.57 g/cm³
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 | 373.32 g/mol | CAS Common Chemistry |
| 373.321 g/mol | RDKit | |
| 369.82109392 g/mol | RDKit | |
| Density | 1.57 g/cm³ | CAS Common Chemistry |
| 1.57 g/cm3 @ Temp: 9 °C | CAS Common Chemistry | |
| Boiling Point | 145 °C @ Press: 1.5 Torr | 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 |
| Molar Refractivity | 76.09800000000001 | RDKit |
