2-Fluorophenyl isocyanate
Basic information
- CAS
16744-98-2- Standard SMILES
O=C=Nc1ccccc1F- InChIKey
VZNCSZQPNIEEMN-UHFFFAOYSA-N- Molecular formula
- C7H4FNO
- Average molar mass
- 137.11 g/mol
- Monoisotopic mass
- 137.02769197
Names & identifiers
- Preferred name
- 2-Fluorophenyl isocyanate
- IUPAC
- 1-fluoro-2-isocyanatobenzene
- English name
- 2-Fluorophenyl isocyanate
- Molecular formula
- C7H4FNO
- Molecular weight
- 137.11
Names & synonyms
2-Fluorophenyl isocyanate16744-98-2o-Fluorophenyl isocyanateBenzene, 1-fluoro-2-isocyanato-Isocyanic acid o-fluorophenyl esterEINECS 240-804-0DTXSID70168287RefChem:87180DTXCID8090778240-804-0VZNCSZQPNIEEMN-UHFFFAOYSA-N1-Fluoro-2-isocyanatobenzene
Show more names
2-Flurophenyl isocyanate2-Isocyanatofluorobenzene2-Fluoroisocyanatobenzene2-Fluorophenyl Isocynaate2-Fluorophenylisocyanate97%2-FluorophenylIsocyanate>2-Fluoro-1-isocyanatobenzene
2-FLUOROPHENylisoCYANATE1-Fluoro-2-isocyanato-benzeneMFCD000019962-fluorobenzenisocyanateD91128Isocyanic Acid 2-Fluorophenyl Ester1-Fluoro-2-iso2-flurophenylisocyanate
Database identifiers
- CAS
16744-98-2- PubChem CID
- 85588
- DTXSID
DTXSID70168287- EC Number
- 240-804-0
- Nikkaji
- J208.637I
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 29.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 154
Experimental & physicochemical properties
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Physicochemical properties
- Boiling point
- 56 · 56-58 °C
- Density
- 1.222 g/mL · 1.222 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.5144(lit.)
- Flash point
- 123 °F · 123 °F
- storage temp.
- 2 · 2-8°C
- form
- Liquid
- color
- Clear colorless to slightly brown
- Sensitive
- Lachrymatory
- BRN
- 1210127 · 1210127
- InChI
- 1S/C7H4FNO/c8-6-3-1-2-4-7(6)9-5-10/h1-4H
- InChIKey
- VZNCSZQPNIEEMN-UHFFFAOYSA-N
- SMILES
- Fc1ccccc1N=C=O
- CAS DataBase Reference
- 16744 · 16744-98-2(CAS DataBase Reference)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P316, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P317, P319, P320, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P370+P378, P403, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- UN 3080 6.1/PG 2
- hs_code
- 29291000
- risk_code
- 10-20/21/22-36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS07,GHS08
- hazard_code
- Xn,T
- hazard_note
- Toxic/Lachrymatory
- safety_code
- 16-23-26-27-28-36/37/39
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- III
Chemistry & industry
Applications
Uses2-Fluorophenyl isocyanate is a reagent used in the synthesis of wtRET and V804MRET inhibitors which may be used in the treatment of several neoplastic diseases and cancer treatments.
General Description2-Fluorophenyl isocyanate is the main component of essential oil from Rhododendron thymifolium Maxim. Molecular geometry of 2-fluorophenyl isocyanate has been investigated by microwave spectroscopy and nuclear magnetic resonance spectroscopy.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
142 records
Compound notes
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