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102561-42-2 molecular structure
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2-fluoro-4-isocyanato-1-methylbenzene

ChemBase ID: 27623
Molecular Formular: C8H6FNO
Molecular Mass: 151.1377432
Monoisotopic Mass: 151.04334204
SMILES and InChIs

SMILES:
C(=Nc1cc(c(cc1)C)F)=O
Canonical SMILES:
O=C=Nc1ccc(c(c1)F)C
InChI:
InChI=1S/C8H6FNO/c1-6-2-3-7(10-5-11)4-8(6)9/h2-4H,1H3
InChIKey:
FWRCOINKYLERQL-UHFFFAOYSA-N

Cite this record

CBID:27623 http://www.chembase.cn/molecule-27623.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-fluoro-4-isocyanato-1-methylbenzene
IUPAC Traditional name
2-fluoro-4-isocyanato-1-methylbenzene
Synonyms
2-Fluoro-4-isocyanato-1-methylbenzene
3-Fluoro-4-methylphenyl isocyanate
3-氟-4-甲基苯异氰酸酯
CAS Number
102561-42-2
MDL Number
MFCD00037071
PubChem SID
24871488
160990930
PubChem CID
2737398

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2737398 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5389247  LogD (pH = 7.4) 2.5389247 
Log P 2.5389247  Molar Refractivity 40.3876 cm3
Polarizability 14.113382 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
187-192 °C(lit.) expand Show data source
Flash Point
174.2 °F expand Show data source
79 °C expand Show data source
Density
1.175 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.516(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
20/21/22-36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
TSCA Listed
false 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
Purity
98% expand Show data source
Linear Formula
FC6H3(CH3)NCO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 478296 external link
Packaging
2 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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