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2568-24-3 molecular structure
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2-phenyl-4,7-dihydro-2H-1,3-dioxepine

ChemBase ID: 139033
Molecular Formular: C11H12O2
Molecular Mass: 176.21178
Monoisotopic Mass: 176.08372962
SMILES and InChIs

SMILES:
c1ccc(cc1)C1OCC=CCO1
Canonical SMILES:
C1=CCOC(OC1)c1ccccc1
InChI:
InChI=1S/C11H12O2/c1-2-6-10(7-3-1)11-12-8-4-5-9-13-11/h1-7,11H,8-9H2
InChIKey:
DRRPAFPCDLXMFG-UHFFFAOYSA-N

Cite this record

CBID:139033 http://www.chembase.cn/molecule-139033.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-phenyl-4,7-dihydro-2H-1,3-dioxepine
IUPAC Traditional name
2-phenyl-4,7-dihydro-2H-1,3-dioxepine
Synonyms
4,7-Dihydro-2-phenyl-1,3-dioxepin
4,7-二氢-2-苯基-1,3-二氧杂环庚
CAS Number
2568-24-3
MDL Number
MFCD00010646
PubChem SID
162233284
24858117
PubChem CID
260944

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Sigma Aldrich
303364 external link Add to cart Please log in.
Data Source Data ID
PubChem 260944 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4836159  LogD (pH = 7.4) 2.4836159 
Log P 2.4836159  Molar Refractivity 51.7558 cm3
Polarizability 19.941525 Å3 Polar Surface Area 18.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
114 °C/3.5 mmHg(lit.) expand Show data source
Flash Point
>113 °C expand Show data source
>235.4 °F expand Show data source
Density
1.11 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.543(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C11H12O2 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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