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51163-28-1 molecular structure
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4-chloro-2-fluoro-1-isocyanatobenzene

ChemBase ID: 27598
Molecular Formular: C7H3ClFNO
Molecular Mass: 171.5562232
Monoisotopic Mass: 170.98871962
SMILES and InChIs

SMILES:
C(=Nc1c(cc(cc1)Cl)F)=O
Canonical SMILES:
O=C=Nc1ccc(cc1F)Cl
InChI:
InChI=1S/C7H3ClFNO/c8-5-1-2-7(10-4-11)6(9)3-5/h1-3H
InChIKey:
HHFPUBQPIUYQJW-UHFFFAOYSA-N

Cite this record

CBID:27598 http://www.chembase.cn/molecule-27598.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-2-fluoro-1-isocyanatobenzene
IUPAC Traditional name
4-chloro-2-fluoro-1-isocyanatobenzene
Synonyms
4-Chloro-2-fluoro-1-isocyanatobenzene
4-Chloro-2-fluorophenyl isocyanate
4-氯-2-氟苯基异氰酸酯
CAS Number
51163-28-1
MDL Number
MFCD03701600
PubChem SID
160990905
24880471
PubChem CID
4558203

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4558203 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.629548  LogD (pH = 7.4) 2.629548 
Log P 2.629548  Molar Refractivity 40.1512 cm3
Polarizability 14.33348 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
201-202 °C(lit.) expand Show data source
Flash Point
185 °F expand Show data source
85 °C expand Show data source
Density
1.354 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.5400(lit.) expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38-42 expand Show data source
Safety Statements
23-26-45 expand Show data source
TSCA Listed
false 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
H315-H319-H334-H335 expand Show data source
GHS Precautionary statements
P261-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
97% expand Show data source
Linear Formula
ClC6H3(F)NCO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 569100 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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