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3694-46-0 molecular structure
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1-(isothiocyanatomethyl)-4-methylbenzene

ChemBase ID: 51991
Molecular Formular: C9H9NS
Molecular Mass: 163.23946
Monoisotopic Mass: 163.04557029
SMILES and InChIs

SMILES:
C(c1ccc(cc1)C)N=C=S
Canonical SMILES:
S=C=NCc1ccc(cc1)C
InChI:
InChI=1S/C9H9NS/c1-8-2-4-9(5-3-8)6-10-7-11/h2-5H,6H2,1H3
InChIKey:
OAXIUBJXQISJEV-UHFFFAOYSA-N

Cite this record

CBID:51991 http://www.chembase.cn/molecule-51991.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(isothiocyanatomethyl)-4-methylbenzene
IUPAC Traditional name
1-(isothiocyanatomethyl)-4-methylbenzene
Synonyms
4-Methylbenzyl isothiocyanate
4-Methylbenzyl isothiocyanate
1-(isothiocyanatomethyl)-4-methylbenzene
4-甲基苄基硫代异氰酸酯
CAS Number
3694-46-0
EC Number
000-000-0
MDL Number
MFCD00041118
Beilstein Number
2082478
PubChem SID
162056754
PubChem CID
19409

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 19409 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.3075445  LogD (pH = 7.4) 3.3075445 
Log P 3.3075445  Molar Refractivity 50.9829 cm3
Polarizability 19.694677 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)
Boiling Point
97°C/1mm expand Show data source
97°C/1mm expand Show data source
Density
1.08 expand Show data source
1.080 expand Show data source
Refractive Index
1.5890 expand Show data source
Storage Warning
IRRITANT-HARMFUL expand Show data source
Moisture Sensitive expand Show data source
RTECS
NX8860000 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
X expand Show data source
UN Number
UN2922 expand Show data source
MSDS Link
Download 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
Safety Statements
26-36/37/39-45 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS Hazard statements
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
Purity
96% expand Show data source
99% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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