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112-96-9 molecular structure
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1-isocyanatooctadecane

ChemBase ID: 110926
Molecular Formular: C19H37NO
Molecular Mass: 295.50318
Monoisotopic Mass: 295.28751481
SMILES and InChIs

SMILES:
CCCCCCCCCCCCCCCCCCN=C=O
Canonical SMILES:
CCCCCCCCCCCCCCCCCCN=C=O
InChI:
InChI=1S/C19H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21/h2-18H2,1H3
InChIKey:
QWDQYHPOSSHSAW-UHFFFAOYSA-N

Cite this record

CBID:110926 http://www.chembase.cn/molecule-110926.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-isocyanatooctadecane
IUPAC Traditional name
octadecane, 1-isocyanato-
Synonyms
Octadecyl isocyanate
n-OCTADECYL ISOCYANATE
异氰酸十八酯
CAS Number
112-96-9
EC Number
204-019-7
MDL Number
MFCD00002041
PubChem SID
24858430
24897951
162096053
PubChem CID
66988

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 66988 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 7.505241  LogD (pH = 7.4) 7.505241 
Log P 7.505241  Molar Refractivity 91.6258 cm3
Polarizability 36.240143 Å3 Polar Surface Area 29.43 Å2
Rotatable Bonds 17  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
15°C expand Show data source
15-16 °C(lit.) expand Show data source
Boiling Point
172-173 °C/5 mmHg(lit.) expand Show data source
Flash Point
149 °C expand Show data source
300.2 °F expand Show data source
Density
0.847 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.45(lit.) expand Show data source
Vapor Pressure
1 mmHg ( 154 °C) expand Show data source
RTECS
NR0140000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
20/21/22-36/37/38-43 expand Show data source
R:36 expand Show data source
Safety Statements
26-36/37-45 expand Show data source
S:26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302 + H312 + H332-H315-H319-H334-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338-P342 + P311 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
Storage Temperature
2-8°C expand Show data source
Purity
98% expand Show data source
Grade
technical grade expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CH3(CH2)17NCO expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05217021 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 305405 external link
Packaging
5, 25 g in glass bottle
Sigma Aldrich - O1807 external link
Packaging
100, 500 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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