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344782-49-6 molecular structure
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2-[7-(1,3,2-dioxaborinan-2-yl)-9,9-bis(2-ethylhexyl)-9H-fluoren-2-yl]-1,3,2-dioxaborinane

ChemBase ID: 152987
Molecular Formular: C35H52B2O4
Molecular Mass: 558.40698
Monoisotopic Mass: 558.40517094
SMILES and InChIs

SMILES:
B1(OCCCO1)c1ccc2c(c1)C(c1c2ccc(c1)B1OCCCO1)(CC(CC)CCCC)CC(CC)CCCC
Canonical SMILES:
CCCCC(CC1(CC(CCCC)CC)c2cc(ccc2c2c1cc(cc2)B1OCCCO1)B1OCCCO1)CC
InChI:
InChI=1S/C35H52B2O4/c1-5-9-13-27(7-3)25-35(26-28(8-4)14-10-6-2)33-23-29(36-38-19-11-20-39-36)15-17-31(33)32-18-16-30(24-34(32)35)37-40-21-12-22-41-37/h15-18,23-24,27-28H,5-14,19-22,25-26H2,1-4H3
InChIKey:
LGBZRFAFRYBGTM-UHFFFAOYSA-N

Cite this record

CBID:152987 http://www.chembase.cn/molecule-152987.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[7-(1,3,2-dioxaborinan-2-yl)-9,9-bis(2-ethylhexyl)-9H-fluoren-2-yl]-1,3,2-dioxaborinane
IUPAC Traditional name
2-[7-(1,3,2-dioxaborinan-2-yl)-9,9-bis(2-ethylhexyl)fluoren-2-yl]-1,3,2-dioxaborinane
Synonyms
9,9-Di(2′-ethylhexyl)fluorene-2,7-bis(trimethylene borate) solution
9,9-Di(2-ethylhexyl)fluorene-2,7-diboronic acid bis(1,3-propanediol) ester solution
9,9-二(2′-乙基己基)芴-2,7-二(三亚甲基硼酸酯) 溶液
9,9-二(2-乙基己基)芴-2,7-二硼酸二(1,3-丙二醇)酯 溶液
CAS Number
344782-49-6
MDL Number
MFCD03701633
PubChem SID
24874778
162247128
PubChem CID
4250633

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
572071 external link Add to cart Please log in.
Data Source Data ID
PubChem 4250633 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 11.792  LogD (pH = 7.4) 11.792 
Log P 11.792  Molar Refractivity 171.5137 cm3
Polarizability 68.17036 Å3 Polar Surface Area 36.92 Å2
Rotatable Bonds 14  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
117-118 °C expand Show data source
Flash Point
13 °C expand Show data source
55.4 °F expand Show data source
Density
0.906 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.5160 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1294 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
63-11-38-48/20-65-67 expand Show data source
Safety Statements
16-36/37-62 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H304-H315-H336-H361d-H373 expand Show data source
GHS Precautionary statements
P210-P261-P281-P301 + P310-P331 expand Show data source
RID/ADR
UN 1294 3/PG 2 expand Show data source
Concentration
0.5 M in toluene expand Show data source
Empirical Formula (Hill Notation)
C35H52B2O4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 572071 external link
Packaging
5 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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