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131211-27-3 molecular structure
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bis(adamantan-1-yl)phosphane

ChemBase ID: 140030
Molecular Formular: C20H31P
Molecular Mass: 302.433901
Monoisotopic Mass: 302.21633762
SMILES and InChIs

SMILES:
C1C2CC3CC1CC(C2)(C3)PC12CC3CC(C1)CC(C3)C2
Canonical SMILES:
C1C2CC3CC1CC(C2)(C3)PC12CC3CC(C2)CC(C1)C3
InChI:
InChI=1S/C20H31P/c1-13-2-15-3-14(1)8-19(7-13,9-15)21-20-10-16-4-17(11-20)6-18(5-16)12-20/h13-18,21H,1-12H2
InChIKey:
RRRZOLBZYZWQBZ-UHFFFAOYSA-N

Cite this record

CBID:140030 http://www.chembase.cn/molecule-140030.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bis(adamantan-1-yl)phosphane
IUPAC Traditional name
bis(adamantan-1-yl)phosphane
Synonyms
Bis(adamant-1-yl)phosphine
Bis(tricyclo[3.3.1.13,7]dec-1-yl)phosphine
Di-1-adamantylphosphine
双(三环[3.3.1.13,7]癸-1-基)膦
双(金刚烷-1-基)膦
二-1-金刚烷基膦
CAS Number
131211-27-3
PubChem SID
162234275
PubChem CID
11077518

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
695823 external link Add to cart Please log in.
Data Source Data ID
PubChem 11077518 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.247068  LogD (pH = 7.4) 3.2531157 
Log P 3.2532  Molar Refractivity 88.627 cm3
Polarizability 35.9287 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
181-185 °C expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
23/24/25-36/37/38 expand Show data source
Safety Statements
36/37/39-45 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H311-H315-H319-H331-H335 expand Show data source
GHS Precautionary statements
P261-P280-P301 + P310-P305 + P351 + P338-P311 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C20H31P expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 695823 external link
Packaging
2 g in glass bottle
500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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