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1121-92-2 molecular structure
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azocane

ChemBase ID: 126006
Molecular Formular: C7H15N
Molecular Mass: 113.2007
Monoisotopic Mass: 113.12044949
SMILES and InChIs

SMILES:
N1CCCCCCC1
Canonical SMILES:
C1CCCCNCC1
InChI:
InChI=1S/C7H15N/c1-2-4-6-8-7-5-3-1/h8H,1-7H2
InChIKey:
QXNDZONIWRINJR-UHFFFAOYSA-N

Cite this record

CBID:126006 http://www.chembase.cn/molecule-126006.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
azocane
IUPAC Traditional name
heptamethyleneimine
Synonyms
Azacyclooctane
Heptamethyleneimine
Octahydroazocine
Perhydroazocine
Azocane
Heptamethyleneimine
氮杂环辛烷
环庚亚胺
七甲亚胺
CAS Number
1121-92-2
EC Number
214-342-5
MDL Number
MFCD00003270
Beilstein Number
102615
PubChem SID
162220349
24895155
PubChem CID
14276
CHEBI ID
38792
Chemspider ID
13638
Wikipedia Title
Azocane

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
H2155 external link Add to cart Please log in.

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.6906021  LogD (pH = 7.4) -1.420931 
Log P 1.546625  Molar Refractivity 36.0374 cm3
Polarizability 14.445701 Å3 Polar Surface Area 12.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
51-53 °C (15 mmHg) expand Show data source
51-53 °C/15 mmHg(lit.) expand Show data source
Flash Point
29 °C expand Show data source
84.2 °F expand Show data source
Density
0.896 g/mL expand Show data source
0.896 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.471(lit.) expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
1993 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
10-34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H226-H314 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1993 3/PG 3 expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C7H15N expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - H2155 external link
Packaging
1, 10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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