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107623-21-2 molecular structure
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1-(benzyloxy)-3-iodobenzene

ChemBase ID: 148871
Molecular Formular: C13H11IO
Molecular Mass: 310.13031
Monoisotopic Mass: 309.98546297
SMILES and InChIs

SMILES:
c1ccc(cc1)COc1cccc(c1)I
Canonical SMILES:
Ic1cccc(c1)OCc1ccccc1
InChI:
InChI=1S/C13H11IO/c14-12-7-4-8-13(9-12)15-10-11-5-2-1-3-6-11/h1-9H,10H2
InChIKey:
QMKHOPJXDQAHBG-UHFFFAOYSA-N

Cite this record

CBID:148871 http://www.chembase.cn/molecule-148871.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(benzyloxy)-3-iodobenzene
IUPAC Traditional name
1-(benzyloxy)-3-iodobenzene
Synonyms
3-Iodobenzyloxybenzene
Benzyl 3-iodophenyl ether
1-Benzyloxy-3-iodobenzene
1-苄氧基-3-碘苯
CAS Number
107623-21-2
EC Number
000-000-0
MDL Number
MFCD01318100
Beilstein Number
3270112
PubChem SID
162243043
24877866
PubChem CID
4228019

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4228019 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.468992  LogD (pH = 7.4) 4.468992 
Log P 4.468992  Molar Refractivity 70.4963 cm3
Polarizability 27.433748 Å3 Polar Surface Area 9.23 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
47-50 °C(lit.) expand Show data source
50-51°C expand Show data source
Flash Point
110 °C expand Show data source
230 °F expand Show data source
Storage Warning
Light Sensitive expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
90% expand Show data source
99% expand Show data source
Linear Formula
IC6H4OCH2C6H5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 532193 external link
Packaging
10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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