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111-49-9 molecular structure
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azepane

ChemBase ID: 89098
Molecular Formular: C6H13N
Molecular Mass: 99.17412
Monoisotopic Mass: 99.10479942
SMILES and InChIs

SMILES:
N1CCCCCC1
Canonical SMILES:
C1CCCCNC1
InChI:
InChI=1S/C6H13N/c1-2-4-6-7-5-3-1/h7H,1-6H2
InChIKey:
ZSIQJIWKELUFRJ-UHFFFAOYSA-N

Cite this record

CBID:89098 http://www.chembase.cn/molecule-89098.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
azepane
IUPAC Traditional name
hexamethyleneimine
Synonyms
Hexahydro-1H-azepine
Homopiperidine
Hexamethyleneimine
Azepane
1-Azacycloheptane
Azacycloheptane
Azepan
Azepane
G 0
NSC 16236
Perhydroazepine
Hexamethylenimine
Hexamethyleneimine
HEXAMETHYLENEIMINE
Hexahydroazepine
环亚胺己烷
六氢-1H-氮杂卓
高哌啶
环己亚胺
CAS Number
111-49-9
EC Number
203-875-9
MDL Number
MFCD00006934
Beilstein Number
1084
PubChem SID
162075983
24895424
PubChem CID
8119
CHEBI ID
32616
Chemspider ID
7828
Wikipedia Title
Azepane

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.1347694  LogD (pH = 7.4) -1.8487127 
Log P 1.1020564  Molar Refractivity 31.4364 cm3
Polarizability 12.598926 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)
Melting Point
-37°C expand Show data source
-37°C expand Show data source
Boiling Point
138 °C/749 mmHg(lit.) expand Show data source
138°C/749mm expand Show data source
138-139°C expand Show data source
142.666 °C expand Show data source
Flash Point
18 °C expand Show data source
18°C expand Show data source
18.333 °C expand Show data source
22°C(71°F) expand Show data source
64.4 °F expand Show data source
Density
0.825 g/cm3 expand Show data source
0.88 g/ml expand Show data source
0.88 g/mL at 25 °C(lit.) expand Show data source
0.880 expand Show data source
Refractive Index
1.4660 expand Show data source
n20/D 1.466(lit.) expand Show data source
n20/D 1.467 expand Show data source
Vapor Pressure
7.4 mmHg ( 21.1 °C) expand Show data source
Storage Warning
Very Toxic/Highly Flammable/Corrosive expand Show data source
RTECS
CM3150000 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
Flammable Flammable (F) expand Show data source
Toxic Toxic (T) expand Show data source
X expand Show data source
UN Number
2493 expand Show data source
UN2493 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
II expand Show data source
Risk Statements
10-20/21/22-34 expand Show data source
11-20-25-34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS05 expand Show data source
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H300-H314-H331 expand Show data source
H225-H301-H311-H332-H314-H318 expand Show data source
GHS Precautionary statements
P210-P261-P264-P280-P301 + P310-P305 + P351 + P338 expand Show data source
P210-P301+P310-P303+P361+P353-P305+P351+P338-P361-P405-P501A 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 2493 3/PG 2 expand Show data source
Purity
≥97.0% (GC) expand Show data source
98+% expand Show data source
99% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Download expand Show data source
Empirical Formula (Hill Notation)
C6H13N expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals - 05207573 external link
MP Biomedicals Rare Chemical collection
MP Biomedicals - 02157359 external link
(Homopiperidine)
1 ml = approx. 0.88 g
Sigma Aldrich - H10401 external link
Packaging
25, 100, 500 mL in glass bottle
Toronto Research Chemicals - H294235 external link
A degradation product of herbicide Molinate in pot soil and rice plants.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Kriek, E., et al.: Biochemistry, 6, 177 (1967)
  • • Farmer, P., et al.: Toxicol. Lett., 149, 3 (1967)
  • • Gyorffy, E., et al.: Carcinogenesis, 25, 1201 (1967)
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PATENTS

PATENTS

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INTERNET

INTERNET

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