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Molecule
Methyldibromo Glutaronitrile
CAS: 35691-65-7 · C6H6Br2N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 35691-65-7
- Molecular Formula
- C6H6Br2N2
- Molecular Mass
- 265.94 g/mol
Identifiers
CAS Registry Number
35691-65-7
SMILES
N#CCCC(Br)(C#N)CBr
InChI Key
DHVLDKHFGIVEIP-UHFFFAOYSA-N
InChI
InChI=1S/C6H6Br2N2/c7-4-6(8,5-10)2-1-3-9/h1-2,4H2
Names and Synonyms
- Methyldibromo Glutaronitrile Common Name
- Pentanedinitrile, 2-bromo-2-(bromomethyl)- Synonym
- 2-Bromo-2-(bromomethyl)pentanedinitrile Synonym
- 2-Bromo-2-(bromomethyl)glutaronitrile Synonym
- 1,2-Dibromo-2,4-dicyanobutane Synonym
- Tektamer 38 Synonym
- Tektamer 38AD Synonym
- BBMG Synonym
- 1-Bromo-1-(bromomethyl)-1,3-propanedicarbonitrile Synonym
- Methyldibromoglutaronitrile Synonym
- Tektamer Synonym
- MDBGN Synonym
- Tuopai DM 01 Synonym
- DBDCB Synonym
- Bromothalonil Synonym
- Merguard 1105 Synonym
- Cosmoguard Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 265.94 g/mol | CAS Common Chemistry |
| 265.936 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Methyldibromo_glutaronitrile | CAS Common Chemistry |
| Canonical SMILES | N#CCCC(Br)(C#N)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C6H6Br2N2/c7-4-6(8,5-10)2-1-3-9/h1-2,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DHVLDKHFGIVEIP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 52 °C | CAS Common Chemistry |
| Name | 1,2-Dibromo-2,4-dicyanobutane | CAS Common Chemistry |
| Methyldibromo glutaronitrile | CAS Common Chemistry | |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 47.58 Ų | RDKit |
| LogP | 2.34236 | RDKit |
| 2.3424 | RDKit | |
| 2.29 | chempirical lib | |
| Molar Refractivity | 45.91200000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 263.889772392 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 265.94 g/mol. Edit any field — others recompute live.
