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622-59-3 molecular structure
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1-isothiocyanato-4-methylbenzene

ChemBase ID: 151197
Molecular Formular: C8H7NS
Molecular Mass: 149.21288
Monoisotopic Mass: 149.02992023
SMILES and InChIs

SMILES:
Cc1ccc(cc1)N=C=S
Canonical SMILES:
S=C=Nc1ccc(cc1)C
InChI:
InChI=1S/C8H7NS/c1-7-2-4-8(5-3-7)9-6-10/h2-5H,1H3
InChIKey:
ABQKHKWXTUVKGF-UHFFFAOYSA-N

Cite this record

CBID:151197 http://www.chembase.cn/molecule-151197.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-isothiocyanato-4-methylbenzene
IUPAC Traditional name
4-methylphenylisothiocyanate
Synonyms
4-Methylphenyl isothiocyanate
p-Tolyl isothiocyanate
异硫氰酸对甲苯酯
对甲苯异硫氰酸酯
CAS Number
622-59-3
EC Number
210-745-5
MDL Number
MFCD00004813
Beilstein Number
386032
PubChem SID
24885702
24855322
162245354
PubChem CID
12149

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12149 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.5084903  LogD (pH = 7.4) 3.5084925 
Log P 3.5084925  Molar Refractivity 48.1621 cm3
Polarizability 17.827484 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
23-26°C expand Show data source
25-26 °C(lit.) expand Show data source
26-31 °C expand Show data source
Boiling Point
236-238°C expand Show data source
237 °C(lit.) expand Show data source
62 °C/0.3 mmHg(lit.) expand Show data source
Flash Point
107 °C expand Show data source
107°C(224°F) expand Show data source
224.6 °F expand Show data source
Refractive Index
1.6345 expand Show data source
n20/D 1.6345(lit.) expand Show data source
Storage Warning
Moisture Sensitive expand Show data source
RTECS
NX9500000 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
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
2 expand Show data source
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
RID/ADR
UN 2811 6.1/PG 2 expand Show data source
Purity
≥95.0% (GC) expand Show data source
97% expand Show data source
Grade
purum expand Show data source
Linear Formula
CH3C6H4NCS expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 253715 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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