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69342-46-7 molecular structure
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1-isocyanato-4-octylbenzene

ChemBase ID: 139161
Molecular Formular: C15H21NO
Molecular Mass: 231.33334
Monoisotopic Mass: 231.1623143
SMILES and InChIs

SMILES:
CCCCCCCCc1ccc(cc1)N=C=O
Canonical SMILES:
CCCCCCCCc1ccc(cc1)N=C=O
InChI:
InChI=1S/C15H21NO/c1-2-3-4-5-6-7-8-14-9-11-15(12-10-14)16-13-17/h9-12H,2-8H2,1H3
InChIKey:
ZOSTXKYJDXPWKN-UHFFFAOYSA-N

Cite this record

CBID:139161 http://www.chembase.cn/molecule-139161.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-isocyanato-4-octylbenzene
IUPAC Traditional name
1-isocyanato-4-octylbenzene
Synonyms
4-Octylphenyl isocyanate
4-辛基苯基异氰酸酯
CAS Number
69342-46-7
MDL Number
MFCD03701604
PubChem SID
24880481
162233409
PubChem CID
3702656

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
569194 external link Add to cart Please log in.
Data Source Data ID
PubChem 3702656 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.5082035  LogD (pH = 7.4) 5.5082035 
Log P 5.5082035  Molar Refractivity 72.3782 cm3
Polarizability 27.301388 Å3 Polar Surface Area 29.43 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
294-295 °C(lit.) expand Show data source
Density
0.946 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.5052(lit.) expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
23/24/25-36/37/38-42 expand Show data source
Safety Statements
23-26-36/37-45 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301 + H311 + H331-H315-H319-H334-H335 expand Show data source
GHS Precautionary statements
P261-P280-P301 + P310-P305 + P351 + P338-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
Purity
97% expand Show data source
Linear Formula
CH3(CH2)7C6H4NCO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 569194 external link
Caution
Refrigerate

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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