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58417-15-5 molecular structure
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1-(difluoromethoxy)-4-isocyanatobenzene

ChemBase ID: 148219
Molecular Formular: C8H5F2NO2
Molecular Mass: 185.1276064
Monoisotopic Mass: 185.02883485
SMILES and InChIs

SMILES:
c1cc(ccc1N=C=O)OC(F)F
Canonical SMILES:
O=C=Nc1ccc(cc1)OC(F)F
InChI:
InChI=1S/C8H5F2NO2/c9-8(10)13-7-3-1-6(2-4-7)11-5-12/h1-4,8H
InChIKey:
XLUSNOUGZQJPRN-UHFFFAOYSA-N

Cite this record

CBID:148219 http://www.chembase.cn/molecule-148219.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(difluoromethoxy)-4-isocyanatobenzene
IUPAC Traditional name
1-(difluoromethoxy)-4-isocyanatobenzene
Synonyms
4-(Difluoromethoxy)phenyl isocyanate
4-(二氟甲氧基)苯基异氰酸酯
CAS Number
58417-15-5
MDL Number
MFCD00673056
PubChem SID
24872260
162242395
PubChem CID
2733371

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
487295 external link Add to cart Please log in.
Data Source Data ID
PubChem 2733371 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6518884  LogD (pH = 7.4) 2.6518884 
Log P 2.6518884  Molar Refractivity 41.6021 cm3
Polarizability 14.825464 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
209 °C(lit.) expand Show data source
Flash Point
102 °C expand Show data source
215.6 °F expand Show data source
Density
1.323 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.495(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 expand Show data source
Safety Statements
26-36 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-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
Storage Temperature
-20°C expand Show data source
Purity
98% expand Show data source
Linear Formula
F2CHOC6H4NCO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 487295 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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