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2059-76-9 molecular structure
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1-iodo-4-isothiocyanatobenzene

ChemBase ID: 101910
Molecular Formular: C7H4INS
Molecular Mass: 261.08283
Monoisotopic Mass: 260.91091813
SMILES and InChIs

SMILES:
C(=Nc1ccc(I)cc1)=S
Canonical SMILES:
S=C=Nc1ccc(cc1)I
InChI:
InChI=1S/C7H4INS/c8-6-1-3-7(4-2-6)9-5-10/h1-4H
InChIKey:
SNLGBRZZFRSXHA-UHFFFAOYSA-N

Cite this record

CBID:101910 http://www.chembase.cn/molecule-101910.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-iodo-4-isothiocyanatobenzene
IUPAC Traditional name
1-iodo-4-isothiocyanatobenzene
Synonyms
4-Iodophenyl isothiocyanate
4-iodophenyl isothiocyanate
4-碘苯基异硫氰酸酯
4-碘苯基异硫代氰酸酯
CAS Number
2059-76-9
EC Number
000-000-0
MDL Number
MFCD00041091
Beilstein Number
2412143
PubChem SID
24871189
162088679
PubChem CID
74938

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 74938 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.924014  LogD (pH = 7.4) 3.9240155 
Log P 3.9240155  Molar Refractivity 56.4834 cm3
Polarizability 21.09476 Å3 Polar Surface Area 12.36 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
70-76 °C(lit.) expand Show data source
74-78°C expand Show data source
Storage Warning
Moisture & Light Sensitive expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
X expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
UN2923 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22-34 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-36/37/39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
H331-H302-H312-H314-H318 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Linear Formula
IC6H4NCS expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 475947 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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