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132-64-9 molecular structure
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8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

ChemBase ID: 89681
Molecular Formular: C12H8O
Molecular Mass: 168.19132
Monoisotopic Mass: 168.05751488
SMILES and InChIs

SMILES:
o1c2c(cccc2)c2c1cccc2
Canonical SMILES:
c1ccc2c(c1)oc1c2cccc1
InChI:
InChI=1S/C12H8O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H
InChIKey:
TXCDCPKCNAJMEE-UHFFFAOYSA-N

Cite this record

CBID:89681 http://www.chembase.cn/molecule-89681.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaene
IUPAC Traditional name
dibenzofuran
DBF
Synonyms
Dibenzofuran
Dibenzofuran
Dibenzo[b,d]furan
Diphenylene oxide
Dibenzo[b,d]furan
氧化联亚苯基
二苯并呋喃
二苯并[b,d]呋喃
CAS Number
132-64-9
EC Number
205-071-3
MDL Number
MFCD00004968
Beilstein Number
121100
PubChem SID
24892223
24867901
24854168
162076544
PubChem CID
568
CHEBI ID
28145
CHEMBL
277497
Chemspider ID
551
KEGG ID
C07729
Wikipedia Title
Dibenzofuran

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.151247  LogD (pH = 7.4) 3.151247 
Log P 3.151247  Molar Refractivity 51.2268 cm3
Polarizability 22.437923 Å3 Polar Surface Area 13.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Insoluble in water expand Show data source
Apperance
white to pale yellow crystalline powder expand Show data source
Melting Point
78-83°C expand Show data source
80-82 °C(lit.) expand Show data source
80-82°C expand Show data source
81 - 85 °C expand Show data source
83-85 °C expand Show data source
Boiling Point
154-155 °C/20 mmHg(lit.) expand Show data source
154-155°C/20mm expand Show data source
285 °C expand Show data source
287-289°C expand Show data source
Flash Point
130 °C expand Show data source
130°C expand Show data source
130°C(266°F) expand Show data source
266 °F expand Show data source
Density
1.3 expand Show data source
Storage Warning
Harmful expand Show data source
RTECS
HP4430000 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
3077 expand Show data source
UN3077 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
22-51/53 expand Show data source
51/53 expand Show data source
R51/53 expand Show data source
Safety Statements
57 expand Show data source
61 expand Show data source
S24/25 S29 S61 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H411 expand Show data source
H411-H401 expand Show data source
GHS Precautionary statements
P273 expand Show data source
P273-P391-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
RID/ADR
UN 3077 9/PG 3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥99.0% (GC) expand Show data source
95+% expand Show data source
98% expand Show data source
Grade
analytical standard expand Show data source
analytical standard, for environmental analysis expand Show data source
BCR® certified Reference Material expand Show data source
puriss. expand Show data source
Packaging
ampule of 100 mg expand Show data source
Empirical Formula (Hill Notation)
C12H8O expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 236373 external link
Packaging
10 g in glass bottle
50 g in poly bottle
Sigma Aldrich - BCR337 external link
Legal Information
BCR is a registered trademark of European Commission

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Lithiation with n-BuLi occurs at the 4-position (ortho to the O atom). The 4-lithio derivative has been silylated and a second metallation effected at the 6- (second ortho) position, using n-BuLi and TMEDA, as a route to 4,6-disubstituted derivatives: J. Org. Chem., 62, 2259 (1997).
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PATENTS

PATENTS

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INTERNET

INTERNET

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