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99960-09-5 molecular structure
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ethyl 2-isothiocyanatobenzoate

ChemBase ID: 145889
Molecular Formular: C10H9NO2S
Molecular Mass: 207.24896
Monoisotopic Mass: 207.03539953
SMILES and InChIs

SMILES:
CCOC(=O)c1ccccc1N=C=S
Canonical SMILES:
CCOC(=O)c1ccccc1N=C=S
InChI:
InChI=1S/C10H9NO2S/c1-2-13-10(12)8-5-3-4-6-9(8)11-7-14/h3-6H,2H2,1H3
InChIKey:
TYEPWLJHQLYWSR-UHFFFAOYSA-N

Cite this record

CBID:145889 http://www.chembase.cn/molecule-145889.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-isothiocyanatobenzoate
IUPAC Traditional name
ethyl 2-isothiocyanatobenzoate
Synonyms
Ethyl 2-isothiocyanatobenzoate
Ethyl 2-isothiocyanatobenzoate
2-(Ethoxycarbonyl)phenyl isothiocyanate
2-(乙氧基羰基)苯基异硫代氰酸酯
2-(乙氧基羰基)苯基异硫氰酸酯
CAS Number
99960-09-5
MDL Number
MFCD00041063
Beilstein Number
3267738
PubChem SID
24871069
162240089
PubChem CID
523235

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 523235 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.3553557  LogD (pH = 7.4) 3.355356 
Log P 3.355356  Molar Refractivity 59.8948 cm3
Polarizability 22.28407 Å3 Polar Surface Area 38.66 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
144-145°C/8mm expand Show data source
150 °C/1 mmHg(lit.) 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
Density
1.201 expand Show data source
1.201 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.6160 expand Show data source
n20/D 1.614(lit.) 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
UN2922 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
III expand Show data source
Risk Statements
20/21/22-34 expand Show data source
34 expand Show data source
Safety Statements
23-26-36/37/39-45 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
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
95% expand Show data source
98+% expand Show data source
Linear Formula
SCNC6H4CO2C2H5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 474959 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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