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15863-41-9 molecular structure
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1-isothiocyanato-4-(methylsulfanyl)benzene

ChemBase ID: 140172
Molecular Formular: C8H7NS2
Molecular Mass: 181.27788
Monoisotopic Mass: 181.00199123
SMILES and InChIs

SMILES:
CSc1ccc(cc1)N=C=S
Canonical SMILES:
CSc1ccc(cc1)N=C=S
InChI:
InChI=1S/C8H7NS2/c1-11-8-4-2-7(3-5-8)9-6-10/h2-5H,1H3
InChIKey:
CEBAJHCAFXYWNT-UHFFFAOYSA-N

Cite this record

CBID:140172 http://www.chembase.cn/molecule-140172.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-isothiocyanato-4-(methylsulfanyl)benzene
IUPAC Traditional name
1-isothiocyanato-4-(methylsulfanyl)benzene
Synonyms
4-(Methylthio)phenyl isothiocyanate
4-(甲硫基)苯基异硫氰酸酯
4-甲基硫代苯基异硫氰酸酯
CAS Number
15863-41-9
EC Number
000-000-0
MDL Number
MFCD00041368
Beilstein Number
2082547
PubChem SID
162234416
24870522
PubChem CID
519185

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 519185 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.6232867  LogD (pH = 7.4) 3.6232882 
Log P 3.6232882  Molar Refractivity 55.8798 cm3
Polarizability 20.932167 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
48-51°C expand Show data source
54-58 °C(lit.) expand Show data source
Boiling Point
127-128 °C/1 mmHg(lit.) expand Show data source
127-128°C/1mm expand Show data source
Flash Point
>110°C(230°F) expand Show data source
113 °C expand Show data source
235.4 °F 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
UN Number
3261 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
8 expand Show data source
Packing Group
2 expand Show data source
III expand Show data source
Risk Statements
20/21/22-34 expand Show data source
34 expand Show data source
Safety Statements
26-27-36/37/39-45 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
H314 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-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 3261 8/PG 2 expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Linear Formula
CH3SC6H4NCS expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 468509 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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