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3125-73-3 molecular structure
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1-iodo-3-isothiocyanatobenzene

ChemBase ID: 140162
Molecular Formular: C7H4INS
Molecular Mass: 261.08283
Monoisotopic Mass: 260.91091813
SMILES and InChIs

SMILES:
c1cc(cc(c1)I)N=C=S
Canonical SMILES:
S=C=Nc1cccc(c1)I
InChI:
InChI=1S/C7H4INS/c8-6-2-1-3-7(4-6)9-5-10/h1-4H
InChIKey:
LKCSXVAACHUTGC-UHFFFAOYSA-N

Cite this record

CBID:140162 http://www.chembase.cn/molecule-140162.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-iodo-3-isothiocyanatobenzene
IUPAC Traditional name
1-iodo-3-isothiocyanatobenzene
Synonyms
3-Iodophenyl isothiocyanate
3-碘苯基异硫代氰酸酯
3-碘代苯基异硫氰酸酯
CAS Number
3125-73-3
EC Number
000-000-0
MDL Number
MFCD00041074
Beilstein Number
2802538
PubChem SID
162234406
24871187
PubChem CID
151083

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 151083 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.9240143  LogD (pH = 7.4) 3.9240155 
Log P 3.9240155  Molar Refractivity 56.4834 cm3
Polarizability 21.095188 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
44-47°C expand Show data source
45-48 °C(lit.) 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
Harmful Harmful (Xn) expand Show data source
UN Number
2811 expand Show data source
UN2923 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
8 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
20/21/22-34 expand Show data source
22-36-43 expand Show data source
Safety Statements
26-36/37 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
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H317-H319-H413 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
P280-P301 + P310-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Linear Formula
IC6H4NCS expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 475939 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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