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2131-61-5 molecular structure
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1-isothiocyanato-4-nitrobenzene

ChemBase ID: 146103
Molecular Formular: C7H4N2O2S
Molecular Mass: 180.18386
Monoisotopic Mass: 179.99934838
SMILES and InChIs

SMILES:
c1cc(ccc1N=C=S)[N+](=O)[O-]
Canonical SMILES:
S=C=Nc1ccc(cc1)[N+](=O)[O-]
InChI:
InChI=1S/C7H4N2O2S/c10-9(11)7-3-1-6(2-4-7)8-5-12/h1-4H
InChIKey:
NXHSSIGRWJENBH-UHFFFAOYSA-N

Cite this record

CBID:146103 http://www.chembase.cn/molecule-146103.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-isothiocyanato-4-nitrobenzene
IUPAC Traditional name
4-nitrophenylisothiocyanate
Synonyms
4-Nitrophenyl isothiocyanate
4-硝基苯硫代异氰酸酯
4-硝基苯基异硫氰酸酯
CAS Number
2131-61-5
EC Number
218-359-9
MDL Number
MFCD00007307
Beilstein Number
640027
PubChem SID
24857115
162240302
PubChem CID
75044

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 75044 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.9350548  LogD (pH = 7.4) 2.9350553 
Log P 2.9350553  Molar Refractivity 49.4414 cm3
Polarizability 17.892656 Å3 Polar Surface Area 55.5 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
105-110°C expand Show data source
110-112 °C(lit.) expand Show data source
Boiling Point
137-138 °C/11 mmHg(lit.) expand Show data source
137-138°C/11mm expand Show data source
Storage Warning
Moisture 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
UN2923 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
8 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22-34 expand Show data source
36/37/38-42 expand Show data source
Safety Statements
22-26-36 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
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H315-H317-H319-H334-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-P280-P305 + P351 + P338-P342 + P311 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
≥98.0% (GC) expand Show data source
97% expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Linear Formula
O2NC6H4NCS expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 283541 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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