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57999-49-2 molecular structure
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2-(3-bromophenoxy)oxane

ChemBase ID: 136985
Molecular Formular: C11H13BrO2
Molecular Mass: 257.12372
Monoisotopic Mass: 256.00989166
SMILES and InChIs

SMILES:
c1cc(cc(c1)Br)OC1CCCCO1
Canonical SMILES:
Brc1cccc(c1)OC1CCCCO1
InChI:
InChI=1S/C11H13BrO2/c12-9-4-3-5-10(8-9)14-11-6-1-2-7-13-11/h3-5,8,11H,1-2,6-7H2
InChIKey:
YDIPSMGGPVMCHP-UHFFFAOYSA-N

Cite this record

CBID:136985 http://www.chembase.cn/molecule-136985.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-bromophenoxy)oxane
IUPAC Traditional name
2-(3-bromophenoxy)oxane
Synonyms
2-(3-Bromophenoxy)tetrahydro-2H-pyran
2-(3-Bromophenoxy)tetrahydro-2H-pyran
2-(3-溴苯氧基)四氢-2H-吡喃
CAS Number
57999-49-2
MDL Number
MFCD00094009
PubChem SID
162231252
24877918
PubChem CID
5067264

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5067264 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.4848945  LogD (pH = 7.4) 3.4848945 
Log P 3.4848945  Molar Refractivity 58.1775 cm3
Polarizability 22.969944 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)
Melting Point
42-46 °C(lit.) expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
UN Number
3077 expand Show data source
MSDS Link
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
Risk Statements
51/53 expand Show data source
Safety Statements
61 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
RID/ADR
UN 3077 9/PG 3 expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C11H13BrO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 532827 external link
Packaging
25, 100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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