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Molecule
ID:11741
Structure
Similarity
Functional Group
Text
General Information
Structure
Molecular Formula
C₁₂H₉I
Molecular Mass
280.10433
Exact Mass
279.97489829
Charge
0
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
Canonic Smiles
Ic1ccc(cc1)c1ccccc1
Isomeric Smiles
c1cccc(c1)c1ccc(cc1)I
Calculated Properties
JChem
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
4.5494156
LogD (pH = 7.4)
4.5494156
Log P
4.5494156
Molar Refractivity
64.5567
Polarizability
26.178705
Polar Surface Area
0.0
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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Quote
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General Information
Calculated Properties
•
RDKit
•
JChem
Data Source
•
Commercial Catalog
•
Academic Data
Names and Identifiers
•
Synonyms
•
IUPAC Traditional name
•
IUPAC name
Registration numbers
Properties
•
Safety Information
•
Physical Property
•
Product Information
Related Proteins
Molecular Spectra
Molecule Details
•
Sigma Aldrich
References
•
PubChem Literature
•
From Data Sources
Bioactivity
•
PubChem BioAssay
Data Source
Commercial Catalog
Apollo Scientific
OR13030
Matrix Scientific
008710
Sigma Aldrich
637769
Enamine
EN300-18000
Bide Pharmatech
BD18647
Alfa Aesar
H27453
A&J Pharmtech
AJA-O8515
AJA-O7641
AJA-O8293
Academic Data
PubChem
15322
Names and Identifiers
Synonyms
4-Iodobiphenyl
4-碘联苯
4-Iodobiphenyl
1-iodo-4-phenylbenzene
IUPAC Traditional name
1,1'-biphenyl, 4-iodo-
IUPAC name
1-iodo-4-phenylbenzene
Registration numbers
EC Number
216-469-1
MDL Number
MFCD00019028
CAS Number
1591-31-7
PubChem SID
24882888
160975048
PubChem CID
15322
Molecule Details
Sigma Aldrich
637769
Packaging
5, 25 g in glass bottle
References
PubChem Literature
No Data Available
Click here to submit data
Bioactivity
PubChem BioAssay
Registration numbers
•
EC Number
•
MDL Number
•
CAS Number
•
PubChem SID
•
PubChem CID
Properties
Safety Information
MSDS Link
Download link
Source
Download link
Source
Storage Warning
LIGHT SENSITIVE
Source
Harmful/Irritant/Corrosive/Light Sensitive/Keep Cold
Source
Light Sensitive
Source
TSCA Listed
false
Source
是
Source
GHS Precautionary statements
P273
-
P280
-
P305+P351+P338
-
P501
Source
P273
-
P391
-P501A
Source
RID/ADR
UN 3077 9/PG 3
Source
Safety Statements
26
-
39
-
60
-
61
Source
57
Source
UN Number
3077
Source
UN3077
Source
Risk Statements
22
-
41
-
50/53
Source
50/53
Source
GHS Pictograms
Acute toxicity (oral, dermal, inhalation), category 4
Skin irritation, category 2
Eye irritation, category 2
Skin sensitisation, category 1
Specific Target Organ Toxicity – Single exposure, category 3
Source
Corrosive to metals, category 1
Skin corrosion, categories 1A,1B,1C
Serious eye damage, category 1
Hazardous to the aquatic environment
Acute hazard, category1
Chronic hazard, categories 1,2
GHS Signal Word
Danger
Source
European Hazard Symbols
Nature polluting (N)
Source
Harmful (Xn)
Packing Group
3
Source
III
Source
GHS Hazard statements
H302
-
H318
-
H410
Source
H400
-
H410
Source
Hazard Class
9
Source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves
Source
German water hazard class
3
Source
Physical Property
Melting Point
110-114°C
Source
110-114 °C
Source
74 - 76°C
Source
110-114°C
Source
Boiling Point
320°C
Source
Hydrophobicity(logP)
5.153
Source
Product Information
Purity
97%
Source
95%
Source
98%
Source
Linear Formula
C6H5C6H4I
Source
Source
Source
Source