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87873-72-1 molecular structure
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1-isocyanato-3-phenoxybenzene

ChemBase ID: 146331
Molecular Formular: C13H9NO2
Molecular Mass: 211.21606
Monoisotopic Mass: 211.06332853
SMILES and InChIs

SMILES:
c1ccc(cc1)Oc1cccc(c1)N=C=O
Canonical SMILES:
O=C=Nc1cccc(c1)Oc1ccccc1
InChI:
InChI=1S/C13H9NO2/c15-10-14-11-5-4-8-13(9-11)16-12-6-2-1-3-7-12/h1-9H
InChIKey:
HOJSXCMKZBXNEN-UHFFFAOYSA-N

Cite this record

CBID:146331 http://www.chembase.cn/molecule-146331.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-isocyanato-3-phenoxybenzene
IUPAC Traditional name
1-isocyanato-3-phenoxybenzene
Synonyms
3-Phenoxyphenyl isocyanate
3-苯氧基苯基异氰酸酯
CAS Number
87873-72-1
MDL Number
MFCD01863578
PubChem SID
162240529
24872986
PubChem CID
3445673

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
495581 external link Add to cart Please log in.
Data Source Data ID
PubChem 3445673 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.3830886  LogD (pH = 7.4) 3.3830886 
Log P 3.3830886  Molar Refractivity 61.3708 cm3
Polarizability 22.959677 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
294 °C(lit.) expand Show data source
Flash Point
110 °C expand Show data source
230 °F expand Show data source
Density
1.17 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.5925(lit.) expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
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
Storage Temperature
2-8°C expand Show data source
Purity
98% expand Show data source
Linear Formula
C6H5OC6H4NCO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 495581 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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