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140462-73-3 molecular structure
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[(4S,5S)-5-(hydroxydiphenylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]diphenylmethanol; chlorotitaniumylium; cyclopenta-2,4-dien-1-ide

ChemBase ID: 135420
Molecular Formular: C36H35ClO4Ti
Molecular Mass: 614.9807
Monoisotopic Mass: 614.17033358
SMILES and InChIs

SMILES:
CC1(O[C@@H]([C@H](O1)C(c1ccccc1)(c1ccccc1)O)C(c1ccccc1)(c1ccccc1)O)C.C1=C[CH-]C=C1.Cl[Ti+]
Canonical SMILES:
[CH-]1C=CC=C1.CC1(C)O[C@@H]([C@H](O1)C(c1ccccc1)(c1ccccc1)O)C(c1ccccc1)(c1ccccc1)O.Cl[Ti+]
InChI:
InChI=1S/C31H30O4.C5H5.ClH.Ti/c1-29(2)34-27(30(32,23-15-7-3-8-16-23)24-17-9-4-10-18-24)28(35-29)31(33,25-19-11-5-12-20-25)26-21-13-6-14-22-26;1-2-4-5-3-1;;/h3-22,27-28,32-33H,1-2H3;1-5H;1H;/q;-1;;+2/p-1/t27-,28-;;;/m0.../s1
InChIKey:
OQWVQKWVCAIVPK-HVVJQNAGSA-M

Cite this record

CBID:135420 http://www.chembase.cn/molecule-135420.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(4S,5S)-5-(hydroxydiphenylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]diphenylmethanol; chlorotitaniumylium; cyclopenta-2,4-dien-1-ide
IUPAC Traditional name
[(4S,5S)-5-(hydroxydiphenylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]diphenylmethanol; chlorotitaniumylium; cyclopentadienide
Synonyms
(S,S)-Duthaler-Hafner reagent
(4S,5S)-Chloro-cyclopentadienyl-[2,2-dimethyl-1,3-dioxolan-4,5-bis(diphenylmethoxy)]titanium
[(4S,5S)-2,2-Dimethyl-1,3-dioxolan-4,5-bis(diphenylmethoxy)]cyclopentadienyl-chlorotitanium
Chlorocyclopentadienyl[(4S,5S)-2,2-dimethyl-α,α,α′,α′-tetraphenyl-1,3-dioxolane-4,5-dimethanolato]titanium
(4S,5S)-氯-环戊二烯基-[2,2-二甲基,-1,3-二氧戊环-4,5-双(二苯基甲氧基)]钛
[(4S,5S)-2,2-二甲基-1,3-二氧戊环-4,5-双(二苯基甲氧基)]环戊二烯基-氯化钛
氯环戊二烯基[(4S,5S)-2,2-二甲基-α,α,α′,α′-四苯基-1,3-二氧戊环-4,5-二甲醇酸根]钛
CAS Number
140462-73-3
PubChem SID
162229694
24868490
PubChem CID
71309271

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
449539 external link Add to cart Please log in.
Data Source Data ID
PubChem 71309271 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.106078  H Acceptors
H Donor LogD (pH = 5.5) 5.8206005 
LogD (pH = 7.4) 5.820592  Log P 5.8206005 
Molar Refractivity 136.6576 cm3 Polarizability 53.904915 Å3
Polar Surface Area 58.92 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
209-213 °C(lit.) expand Show data source
Optical Rotation
[α]20/D +246°, c = 1 in chloroform expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3261 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 3261 8/PG 2 expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C36H33ClO4Ti expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 449539 external link
Packaging
100, 500 mg in glass bottle
Application
ApplicationA novel highly enantioselective allyl-transfer reagent. Excellent regio-, diastereo-, and enantioselectivities (usually >95% ee, >95% de) are obtained for the addition of allyl nucleophiles to aldehydes.1ium trichloride can be easily recovered.5117application

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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