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21436-03-3 molecular structure
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(1S,2S)-cyclohexane-1,2-diamine

ChemBase ID: 70347
Molecular Formular: C6H14N2
Molecular Mass: 114.18876
Monoisotopic Mass: 114.11569846
SMILES and InChIs

SMILES:
[C@H]1([C@H](CCCC1)N)N
Canonical SMILES:
N[C@H]1CCCC[C@@H]1N
InChI:
InChI=1S/C6H14N2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,7-8H2/t5-,6-/m0/s1
InChIKey:
SSJXIUAHEKJCMH-WDSKDSINSA-N

Cite this record

CBID:70347 http://www.chembase.cn/molecule-70347.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2S)-cyclohexane-1,2-diamine
IUPAC Traditional name
trans-1,2-diaminocyclohexane
Synonyms
DACH
(1S)-trans-1,2-Cyclohexanediamine
(1S)-trans-1,2-Diaminocyclohexane
(1S,2S)-(+)-1,2-Diaminocyclohexane
(±)-trans-1,2-Cyclohexanediamine
(±)-trans-1,2-Diaminocyclohexane
(1S,2S)-(+)-1,2-Diaminocyclohexane
1,2-Diaminocyclohexane
chxn
Trans-1,2-Diaminocyclohexane
(1S,2S)-(+)-1,2-二氨基环己烷
(1S)-反式-1,2-二氨基环己烷
(1S)-反式-1,2-环己二胺
(1S,2S)-(+)-1,2-环己二胺
(±)-反式-1,2-环己二胺
CAS Number
21436-03-3
1121-22-8
MDL Number
MFCD00063747
MFCD00062986
Beilstein Number
2801645
3193807
PubChem SID
24861431
162036067
PubChem CID
479307
Chemspider ID
420572
Wikipedia Title
Trans-1,2-Diaminocyclohexane

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -4.8559394  LogD (pH = 7.4) -2.7383268 
Log P -0.007973737  Molar Refractivity 33.952 cm3
Polarizability 14.118806 Å3 Polar Surface Area 52.04 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Colorless liquid expand Show data source
Melting Point
14 - 15°C expand Show data source
14-15°C expand Show data source
40-43 °C expand Show data source
40-43 °C(lit.) expand Show data source
43-45°C expand Show data source
Boiling Point
104-110 °C/40 mmHg(lit.) expand Show data source
104-110°C/40mm expand Show data source
79 - 81°C (15 mm Hg) expand Show data source
89-90°C/14mm expand Show data source
Flash Point
158 °F expand Show data source
68.8888888888889°C (156°F) expand Show data source
68°C(154°F) expand Show data source
70 °C expand Show data source
70°C(158°F) expand Show data source
Density
0.951 expand Show data source
0.951 g/cm3 expand Show data source
Refractive Index
1.4890 expand Show data source
Optical Rotation
[α]20/D +25.5±1°, c = 5% in 1 M HCl expand Show data source
[α]20/D +25°, c = 5 in 1 M HCl expand Show data source
+25.5 (c=5 in 1N HCl) expand Show data source
Storage Warning
Air Sensitive expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3259 expand Show data source
UN2735 expand Show data source
UN3259 expand Show data source
MSDS Link
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
8 expand Show data source
Packing Group
3 expand Show data source
II expand Show data source
III expand Show data source
Risk Statements
34 expand Show data source
34-43 expand Show data source
Safety Statements
24-26-36/37/39-45 expand Show data source
26-36/37/39-45 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314 expand Show data source
H314-H318-H317 expand Show data source
H314-H318-H317-H227 expand Show data source
GHS Precautionary statements
P280-P262-P305+P351+P338-P309-P310 expand Show data source
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 3259 8/PG 3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98.0% (sum of enantiomers, GC) expand Show data source
95+% expand Show data source
98% expand Show data source
99% expand Show data source
Grade
purum expand Show data source
Optical Purity
ee: 99% (GLC) expand Show data source
Linear Formula
C6H10(NH2)2 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 346713 external link
Application
Versatile ligand for the formation of metal complexes.1 Used in the synthesis of chiral tropocoronands which have potential utility in asymmetric catalysis.2
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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