Azocan
Basic information
- CAS
1121-92-2- Standard SMILES
C1CCCNCCC1- InChIKey
QXNDZONIWRINJR-UHFFFAOYSA-N- Molecular formula
- C7H15N
- Average molar mass
- 113.2 g/mol
- Monoisotopic mass
- 113.12044948
Overview
Azocane is a saturated organic heteromonocyclic parent, an azacycloalkane and a member of azocanes.
Names & identifiers
- Preferred name
- Azocan
- IUPAC
- azocane
- English name
- 1,7-Heptanediol
- Molecular formula
- C7H15N
- Molecular weight
- 113.2
Names & synonyms
AzocaneHeptamethyleneimine1121-92-2AzacyclooctaneOCTAHYDROAZOCINEHeptamethylenimineazocanDTXSID2020680ZC49N9GJJ2DTXCID20680CHEBI:38792RefChem:860308
Show more names
Perhydroa-zocineoctahydro-azocinAzocine,octahydro-
214-342-5Azocine, octahydro-PerhydroazocineMFCD00003270azaperhydroocine1-azacyclooctaneEINECS 214-342-5octahydroazocin
Database identifiers
- CAS
1121-92-2- PubChem CID
- 14276
- DTXSID
DTXSID2020680- ChEMBL
CHEMBL3186488- ChEBI
CHEBI:38792- UNII
- ZC49N9GJJ2
- EC Number
- 214-342-5
- Nikkaji
- J54.709C
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 12 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 46.3
Experimental & physicochemical properties
SpringerMaterials PropertiesBoiling point
Physicochemical properties
- Melting point
- 17 · 17-19 °C(lit.)
- Boiling point
- 51 · 51-53 °C/15 mmHg (lit.)
- Density
- 0.896 g/mL · 0.896 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.471(lit.)
- Flash point
- 85 °F · 85 °F
- storage temp.
- 2 · 2-8°C, protect from light
- pka
- 1 · pK1: 11.1(+1) (25°C)
- form
- liquid
- color
- Clear
- BRN
- 102615 · 102615
- InChI
- 1S/C7H15N/c1-2-4-6-8-7-5-3-1/h8H,1-7H2
- InChIKey
- QXNDZONIWRINJR-UHFFFAOYSA-N
- SMILES
- C1CCCNCCC1
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P260, P264, P280, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P321, P363, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Safety data
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- MI9804000
- ridadr
- UN 1993 3/PG 3
- hs_code
- 29339900
- risk_code
- 10-34
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS05
- hazard_code
- C
- safety_code
- 26-36/37/39-45
- hazard_class
- 3.2
- Storage Class
- 3 - Flammable liquids
- packing_group
- III
- Hazard statements
- H226-H314
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationAzocine, octahydro-: ACTIVE
Applications
Uses1,7-HEPTANEDIOL is an organic synthesis intermediate used in the manufacture of the antihypertensive drug guanethidine.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
15 records
Compound notes
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