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1,2,3,4,5,6-Hexahydro-1,6-benzodiazocine , CAS No.39161-58-5
AVAILABLE TO ORDER
Storage
Room temperature
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Why this grade
for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Storage & shipping
Room temperature Ships Check lot-specific COA for exact specifications.
Quality documents
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Literature proof
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Specifications
Storage
Room temperature
Names and Identifiers
| Canonical Smiles | C1CCNC2=CC=CC=C2NC1 |
|---|---|
| IUPAC Name | 1,2,3,4,5,6-hexahydro-1,6-benzodiazocine |
| InChIKey | RFRZYBRMESKXKP-UHFFFAOYSA-N |
| INCHI | 1S/C10H14N2/c1-2-6-10-9(5-1)11-7-3-4-8-12-10/h1-2,5-6,11-12H,3-4,7-8H2 |
| Molecular Weight | 162.23 |
Documentation
📋 Safety Data Sheet (SDS)
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →✅ Certificate of Analysis (COA)
Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →🔬 Specification Sheet
Full quality attributes and acceptance criteria for this grade.
View spec sheet →Advanced Data
Taxonomic Classification
Taxonomy Tree
- Kingdom Organic compounds
- Superclass Organic nitrogen compounds
- Class Organonitrogen compounds
- Subclass Amines
- Level5 Secondary amines
- Level6 Secondary alkylarylamines
- Level5 Secondary amines
- Subclass Amines
- Class Organonitrogen compounds
- Superclass Organic nitrogen compounds
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic nitrogen compounds |
| Class | Organonitrogen compounds |
| Subclass | Amines |
| Intermediate Tree Nodes | Secondary amines |
| Direct Parent | Secondary alkylarylamines |
| Alternative Parents | Benzenoids Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Secondary aliphatic/aromatic amine - Benzenoid - Azacycle - Organoheterocyclic compound - Organopnictogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as secondary alkylarylamines. These are secondary alkylarylamines with the general formula HN(R)R' (R = alkyl, R' = aryl). |
| External Descriptors | Not available |
3D Structure
Interactive Chemical Structure Model
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Chemical and Physical Properties
| Molecular Weight | 162.230 g/mol |
|---|---|
| XLogP3 | 2.400 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Exact Mass | 162.116 Da |
| Monoisotopic Mass | 162.116 Da |
| Topological Polar Surface Area | 24.100 Ų |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Complexity | 120.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
Solution Calculators
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