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52260-30-7 molecular structure
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1-isocyanato-2-(methylsulfanyl)benzene

ChemBase ID: 74202
Molecular Formular: C8H7NOS
Molecular Mass: 165.21228
Monoisotopic Mass: 165.02483485
SMILES and InChIs

SMILES:
S(c1c(cccc1)N=C=O)C
Canonical SMILES:
O=C=Nc1ccccc1SC
InChI:
InChI=1S/C8H7NOS/c1-11-8-5-3-2-4-7(8)9-6-10/h2-5H,1H3
InChIKey:
WQXASSKJZYKJSI-UHFFFAOYSA-N

Cite this record

CBID:74202 http://www.chembase.cn/molecule-74202.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-isocyanato-2-(methylsulfanyl)benzene
IUPAC Traditional name
1-isocyanato-2-(methylsulfanyl)benzene
Synonyms
2-(Methylthio)phenyl isocyanate
2-(methylthio)phenyl isocyanate
2-Isocyanatothioanisole
1-Isocyanato-2-(methylsulphanyl)benzene
2-Isocyanatophenyl methyl sulphide
2-(Methylthio)phenyl isocyanate 95+%
2-(甲硫基)苯基异氰酸酯
CAS Number
52260-30-7
MDL Number
MFCD00037076
PubChem SID
162039121
24871577
PubChem CID
2736989

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2736989 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5110185  LogD (pH = 7.4) 2.5110185 
Log P 2.5110185  Molar Refractivity 47.8889 cm3
Polarizability 17.523598 Å3 Polar Surface Area 29.43 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
126 °C/5 mmHg(lit.) expand Show data source
126°C/5mm expand Show data source
Flash Point
113 °C expand Show data source
113°C expand Show data source
235.4 °F expand Show data source
Density
1.21 expand Show data source
1.21 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.6(lit.) expand Show data source
Storage Warning
Toxic/Harmful/Irritant/Keep Cold expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
UN Number
2922 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
Risk Statements
20/21/22-36/37/38 expand Show data source
Safety Statements
23-26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H315-H319-H332-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 2922 8/PG 2 expand Show data source
Purity
95% expand Show data source
97% expand Show data source
Linear Formula
CH3SC6H4NCO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 478806 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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