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32459-62-4 molecular structure
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1-ethoxy-4-isocyanatobenzene

ChemBase ID: 151057
Molecular Formular: C9H9NO2
Molecular Mass: 163.17326
Monoisotopic Mass: 163.06332853
SMILES and InChIs

SMILES:
CCOc1ccc(cc1)N=C=O
Canonical SMILES:
CCOc1ccc(cc1)N=C=O
InChI:
InChI=1S/C9H9NO2/c1-2-12-9-5-3-8(4-6-9)10-7-11/h3-6H,2H2,1H3
InChIKey:
FMYVTFRADSNGDN-UHFFFAOYSA-N

Cite this record

CBID:151057 http://www.chembase.cn/molecule-151057.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-ethoxy-4-isocyanatobenzene
IUPAC Traditional name
1-ethoxy-4-isocyanatobenzene
Synonyms
4-Ethoxyphenyl isocyanate
4-乙氧基苯基异氰酸酯
CAS Number
32459-62-4
MDL Number
MFCD00013877
Beilstein Number
742647
PubChem SID
162245216
24867553
PubChem CID
122887

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 122887 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.081938  LogD (pH = 7.4) 2.081938 
Log P 2.0819383  Molar Refractivity 46.3418 cm3
Polarizability 16.998512 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
230-235 °C(lit.) expand Show data source
235°C expand Show data source
Flash Point
105°C(221°F) expand Show data source
106 °C expand Show data source
222.8 °F expand Show data source
Density
1.11 g/mL at 25 °C(lit.) expand Show data source
1.110 expand Show data source
Refractive Index
1.5360 expand Show data source
n20/D 1.536(lit.) expand Show data source
Storage Warning
Moisture Sensitive expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
2206 expand Show data source
UN2206 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
20/22-36/37/38-42 expand Show data source
Safety Statements
23-26-36/37-45 expand Show data source
7-26-27-37/39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS08 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
H331-H302-H315-H319-H335-H334 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
P285-P305+P351+P338-P302+P352-P321-P405-P501A 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 2206 6.1/PG 3 expand Show data source
Purity
97% expand Show data source
99% expand Show data source
Linear Formula
C2H5OC6H4NCO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 439967 external link
Packaging
5 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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