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480439-00-7 molecular structure
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1-ethyl-4-(2-isocyanatoethyl)benzene

ChemBase ID: 151910
Molecular Formular: C11H13NO
Molecular Mass: 175.22702
Monoisotopic Mass: 175.09971404
SMILES and InChIs

SMILES:
CCc1ccc(cc1)CCN=C=O
Canonical SMILES:
CCc1ccc(cc1)CCN=C=O
InChI:
InChI=1S/C11H13NO/c1-2-10-3-5-11(6-4-10)7-8-12-9-13/h3-6H,2,7-8H2,1H3
InChIKey:
RBYBLAVTEAMCBH-UHFFFAOYSA-N

Cite this record

CBID:151910 http://www.chembase.cn/molecule-151910.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-ethyl-4-(2-isocyanatoethyl)benzene
IUPAC Traditional name
1-ethyl-4-(2-isocyanatoethyl)benzene
Synonyms
4-Ethylphenethyl isocyanate
4-乙基苯乙基异氰酸酯
CAS Number
480439-00-7
MDL Number
MFCD03701576
PubChem SID
162246056
24880399
PubChem CID
4575623

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
567876 external link Add to cart Please log in.
Data Source Data ID
PubChem 4575623 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.928505  LogD (pH = 7.4) 2.928505 
Log P 2.928505  Molar Refractivity 52.348 cm3
Polarizability 19.871887 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
225-226 °C(lit.) expand Show data source
Flash Point
168.8 °F expand Show data source
76 °C expand Show data source
Density
1.008 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.5150(lit.) expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
2206 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
20/21/22-36/37/38-42/43-51/53 expand Show data source
Safety Statements
23-26-36/37-45-61 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-H317-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 2206 6.1/PG 3 expand Show data source
Purity
97% expand Show data source
Linear Formula
CH3CH2C6H4CH2CH2NCO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 567876 external link
Caution
Refrigerate
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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