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1591-31-7 molecular structure
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1-iodo-4-phenylbenzene

ChemBase ID: 11741
Molecular Formular: C12H9I
Molecular Mass: 280.10433
Monoisotopic Mass: 279.97489829
SMILES and InChIs

SMILES:
c1cccc(c1)c1ccc(cc1)I
Canonical SMILES:
Ic1ccc(cc1)c1ccccc1
InChI:
InChI=1S/C12H9I/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H
InChIKey:
NXYICUMSYKIABQ-UHFFFAOYSA-N

Cite this record

CBID:11741 http://www.chembase.cn/molecule-11741.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-iodo-4-phenylbenzene
IUPAC Traditional name
1,1'-biphenyl, 4-iodo-
Synonyms
4-Iodobiphenyl
1-iodo-4-phenylbenzene
4-Iodobiphenyl
4-碘联苯
CAS Number
1591-31-7
EC Number
216-469-1
MDL Number
MFCD00019028
PubChem SID
24882888
160975048
PubChem CID
15322

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.5494156  LogD (pH = 7.4) 4.5494156 
Log P 4.5494156  Molar Refractivity 64.5567 cm3
Polarizability 26.178705 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
110-114 °C expand Show data source
110-114°C expand Show data source
110-114°C expand Show data source
74 - 76°C expand Show data source
Boiling Point
320°C expand Show data source
Hydrophobicity(logP)
5.153 expand Show data source
Storage Warning
Harmful/Irritant/Corrosive/Light Sensitive/Keep Cold expand Show data source
LIGHT SENSITIVE expand Show data source
Light Sensitive 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
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
22-41-50/53 expand Show data source
50/53 expand Show data source
Safety Statements
26-39-60-61 expand Show data source
57 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H318-H410 expand Show data source
H400-H410 expand Show data source
GHS Precautionary statements
P273-P280-P305 + P351 + P338-P501 expand Show data source
P273-P391-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), 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
98% expand Show data source
Linear Formula
C6H5C6H4I expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 637769 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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