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Molecule
ID:101910
Structure
Similarity
Functional Group
Text
General Information
Structure
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Molecular Formula
C₇H₄INS
Molecular Mass
261.08283
Exact Mass
260.91091813
Charge
0
InChI
InChI=1S/C7H4INS/c8-6-1-3-7(4-2-6)9-5-10/h1-4H
InChIKey
SNLGBRZZFRSXHA-UHFFFAOYSA-N
Canonic Smiles
S=C=Nc1ccc(cc1)I
Isomeric Smiles
C(=Nc1ccc(I)cc1)=S
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.924014
LogD (pH = 7.4)
3.9240155
Log P
3.9240155
Molar Refractivity
56.4834
Polarizability
21.09476
Polar Surface Area
12.36
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
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Molecule Details
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References
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Bioactivity
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General Information
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RDKit
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Synonyms
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IUPAC name
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IUPAC Traditional name
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Related Proteins
Molecular Spectra
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Sigma Aldrich
References
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PubChem Literature
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From Data Sources
Bioactivity
•
PubChem BioAssay
Data Source
Commercial Catalog
Maybridge
S00350
Sigma Aldrich
475947
Alfa Aesar
L12583
Academic Data
PubChem
74938
Names and Identifiers
Synonyms
4-iodophenyl isothiocyanate
4-Iodophenyl isothiocyanate
4-碘苯基异硫代氰酸酯
4-碘苯基异硫氰酸酯
IUPAC name
1-iodo-4-isothiocyanatobenzene
IUPAC Traditional name
1-iodo-4-isothiocyanatobenzene
Registration numbers
MDL Number
MFCD00041091
CAS Number
2059-76-9
Beilstein Number
2412143
EC Number
000-000-0
PubChem SID
162088679
24871189
PubChem CID
74938
Molecule Details
Sigma Aldrich
475947
Packaging
1, 5 g in glass bottle
References
PubChem Literature
No Data Available
Click here to submit data
Bioactivity
PubChem BioAssay
Registration numbers
•
MDL Number
•
CAS Number
•
Beilstein Number
•
EC Number
•
PubChem SID
•
PubChem CID
Properties
Product Information
Purity
97%
Source
Linear Formula
IC6H4NCS
Source
Safety Information
Risk Statements
36/37/38
Source
20/21/22
-
34
Source
P261
-
P305+P351+P338
Source
P260
-
P303+P361+P353
-
P305+P351+P338
-
P301+P330+P331
-
P405
-P501A
Source
H315
-
H319
-
H335
Source
H331
-
H302
-
H312
-
H314
-
H318
Source
26
-
36
Source
26
-
36/37/39
-
45
Source
3
Source
Warning
Source
Download link
Source
dust mask type N95 (US), Eyeshields, Gloves
Source
Irritant (Xi)
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
Moisture & Light Sensitive
Source
否
Source
UN2923
Source
III
Source
8
Source
Physical Property
70-76 °C(lit.)
Source
74-78°C
Source
Source
Corrosive (C)
Source
Harmful (X)
Source
Source
Corrosive to metals, category 1
Skin corrosion, categories 1A,1B,1C
Serious eye damage, category 1
Source
Acute toxicity (oral, dermal, inhalation), categories 1,2,3
Source
GHS Precautionary statements
GHS Hazard statements
Safety Statements
German water hazard class
GHS Signal Word
MSDS Link
Personal Protective Equipment
European Hazard Symbols
GHS Pictograms
Storage Warning
TSCA Listed
UN Number
Packing Group
Hazard Class
Melting Point
Irritant (Xi)
Corrosive (C)
Harmful (X)
