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16744-98-2 molecular structure
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1-fluoro-2-isocyanatobenzene

ChemBase ID: 35905
Molecular Formular: C7H4FNO
Molecular Mass: 137.1111632
Monoisotopic Mass: 137.02769197
SMILES and InChIs

SMILES:
C(=Nc1c(F)cccc1)=O
Canonical SMILES:
O=C=Nc1ccccc1F
InChI:
InChI=1S/C7H4FNO/c8-6-3-1-2-4-7(6)9-5-10/h1-4H
InChIKey:
VZNCSZQPNIEEMN-UHFFFAOYSA-N

Cite this record

CBID:35905 http://www.chembase.cn/molecule-35905.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-fluoro-2-isocyanatobenzene
IUPAC Traditional name
1-fluoro-2-isocyanatobenzene
Synonyms
1-Fluoro-2-isocyanatobenzene
1-Fluoro-2-isocyanatobenzene
2-Fluorophenyl isocyanate 97%
2-fluorophenyl isocyanate
2-Fluorophenyl isocyanate
2-氟苯基 异氰酸酯
2-氟异氰酸苯酯
CAS Number
16744-98-2
EC Number
240-804-0
MDL Number
MFCD00001996
Beilstein Number
1210127
PubChem SID
160999212
24849808
PubChem CID
85588

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.0255034  LogD (pH = 7.4) 2.0255034 
Log P 2.0255034  Molar Refractivity 35.3464 cm3
Polarizability 12.364419 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
56-58°C/10mm expand Show data source
56-58°C/10mm expand Show data source
Flash Point
123.8 °F expand Show data source
50°C expand Show data source
50°C(122°F) expand Show data source
51 °C expand Show data source
Density
1.221 expand Show data source
1.222 expand Show data source
1.222 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.5125 expand Show data source
1.5144 expand Show data source
n20/D 1.5144(lit.) expand Show data source
Storage Warning
IRRITANT expand Show data source
Moisture Sensitive expand Show data source
Toxic/Flammable/Irritant/Lachrymatory/Moisture Sensitive/Keep Cold/Store under Argon expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
3080 expand Show data source
UN3080 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
Hazard Class
6.1 expand Show data source
Packing Group
2 expand Show data source
II expand Show data source
Risk Statements
10-20/21/22-36/37/38 expand Show data source
10-23/25-36/37/38-42 expand Show data source
Safety Statements
16-23-26-27-28-36/37/39 expand Show data source
23-26-36/37/39-45 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS06 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226-H302-H312-H315-H319-H332-H335 expand Show data source
H300-H330-H315-H319-H335-H334-H226 expand Show data source
GHS Precautionary statements
P210-P301+P310-P303+P361+P353-P304+P340-P305+P351+P338-P320-P330-P405-P501A expand Show data source
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 3080 6.1/PG 2 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
Linear Formula
FC6H4NCO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 159352 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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