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77876-39-2 molecular structure
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[(2S,4S)-4-(diphenylphosphanyl)pentan-2-yl]diphenylphosphane

ChemBase ID: 141224
Molecular Formular: C29H30P2
Molecular Mass: 440.496022
Monoisotopic Mass: 440.18227422
SMILES and InChIs

SMILES:
C[C@@H](C[C@H](C)P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1
Canonical SMILES:
C[C@H](P(c1ccccc1)c1ccccc1)C[C@@H](P(c1ccccc1)c1ccccc1)C
InChI:
InChI=1S/C29H30P2/c1-24(30(26-15-7-3-8-16-26)27-17-9-4-10-18-27)23-25(2)31(28-19-11-5-12-20-28)29-21-13-6-14-22-29/h3-22,24-25H,23H2,1-2H3/t24-,25-/m0/s1
InChIKey:
CTYPJIUQROQJBG-DQEYMECFSA-N

Cite this record

CBID:141224 http://www.chembase.cn/molecule-141224.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(2S,4S)-4-(diphenylphosphanyl)pentan-2-yl]diphenylphosphane
IUPAC Traditional name
[(2S,4S)-4-(diphenylphosphanyl)pentan-2-yl]diphenylphosphane
Synonyms
(2S,4S)-(-)-2,4-Bis(diphenylphosphino)pentane
(S,S)-BDPP
[(1S,3S)-1,3-Dimethyl-1,3-propanediyl]bis[diphenylphosphine]
(2S,4S)-2,4-Bis(diphenylphosphino)pentane
(2S,4S)-(-)-2,4-双(二苯基膦)戊烷
[(1S,3S)-1,3-二甲基-1,3-丙烷二基]双[二苯基膦]
(2S,4S)-2,4-双(二苯基膦)戊烷
CAS Number
77876-39-2
MDL Number
MFCD00058923
PubChem SID
162235459
PubChem CID
2734567

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2734567 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 7.7653  LogD (pH = 7.4) 7.7653 
Log P 7.7653  Molar Refractivity 135.3262 cm3
Polarizability 53.905098 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Crystalline expand Show data source
Melting Point
80-84 °C expand Show data source
Optical Rotation
[α]20/D -125.0°, c = 1 in chloroform 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
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
H413 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
97% expand Show data source
99% expand Show data source
Empirical Formula (Hill Notation)
C29H30P2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 693618 external link
Application
Ligand used for asymmetric hydrogenation of ketones1 and alkenes2
Packaging
1 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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