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121503-84-2 molecular structure
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1-isocyanato-4-pentylbenzene

ChemBase ID: 151739
Molecular Formular: C12H15NO
Molecular Mass: 189.2536
Monoisotopic Mass: 189.11536411
SMILES and InChIs

SMILES:
CCCCCc1ccc(cc1)N=C=O
Canonical SMILES:
CCCCCc1ccc(cc1)N=C=O
InChI:
InChI=1S/C12H15NO/c1-2-3-4-5-11-6-8-12(9-7-11)13-10-14/h6-9H,2-5H2,1H3
InChIKey:
PWOKMYGXLFAPHI-UHFFFAOYSA-N

Cite this record

CBID:151739 http://www.chembase.cn/molecule-151739.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-isocyanato-4-pentylbenzene
IUPAC Traditional name
1-isocyanato-4-pentylbenzene
Synonyms
4-Pentylphenyl isocyanate
4-戊基苯异氰酸酯
CAS Number
121503-84-2
MDL Number
MFCD04039897
PubChem SID
24880483
162245889
PubChem CID
5238587

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
569208 external link Add to cart Please log in.
Data Source Data ID
PubChem 5238587 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.1744976  LogD (pH = 7.4) 4.1744976 
Log P 4.1744976  Molar Refractivity 58.5752 cm3
Polarizability 21.766945 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
204-205 °C(lit.) expand Show data source
Flash Point
110 °C expand Show data source
230 °F expand Show data source
Density
0.987 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.5130(lit.) expand Show data source
European Hazard Symbols
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
3 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 expand Show data source
Safety Statements
23-26-36 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-H315-H319-H332-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
97% expand Show data source
Linear Formula
CH3(CH2)4C6H4NCO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 569208 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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