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452304-63-1 molecular structure
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(1S,2S)-2-(diphenylphosphanyl)cyclohexan-1-amine

ChemBase ID: 136250
Molecular Formular: C18H22NP
Molecular Mass: 283.347741
Monoisotopic Mass: 283.14898634
SMILES and InChIs

SMILES:
c1ccc(cc1)P(c1ccccc1)[C@H]1CCCC[C@@H]1N
Canonical SMILES:
N[C@H]1CCCC[C@@H]1P(c1ccccc1)c1ccccc1
InChI:
InChI=1S/C18H22NP/c19-17-13-7-8-14-18(17)20(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-6,9-12,17-18H,7-8,13-14,19H2/t17-,18-/m0/s1
InChIKey:
ZATLZEHZPXYMFE-ROUUACIJSA-N

Cite this record

CBID:136250 http://www.chembase.cn/molecule-136250.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2S)-2-(diphenylphosphanyl)cyclohexan-1-amine
IUPAC Traditional name
(1S,2S)-2-(diphenylphosphanyl)cyclohexan-1-amine
Synonyms
(1S,2S)-2-(Diphenylphosphino)cyclohexylamine
(1S,2S)-(+)-2-(Diphenylphosphino)cyclohexylamine
(1S,2S)-2-(二苯基膦)环己胺
CAS Number
452304-63-1
MDL Number
MFCD16876055
PubChem SID
162230521
PubChem CID
11166389

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11166389 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.4977826  LogD (pH = 7.4) 1.0434722 
Log P 3.9289  Molar Refractivity 85.9063 cm3
Polarizability 34.56092 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
51-56 °C expand Show data source
51-56°C expand Show data source
Flash Point
>110 °C expand Show data source
>110°C(230°F) expand Show data source
>230 °F expand Show data source
Optical Rotation
[α]22/D +103.0°, c = 0.5 in dichloromethane expand Show data source
+79 (c=0.5 in chloroform) expand Show data source
Storage Warning
Air Sensitive expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
26-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501 expand Show data source
Purity
97% expand Show data source
97+% expand Show data source
Empirical Formula (Hill Notation)
C18H22NP expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 716693 external link
Packaging
100, 500 mg in glass bottle
Legal Information
Sold under license from Kanata Chemical Technologies Inc. for research purposes only.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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