2-Fluorophenyl isocyanate (HCID 85588)

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 Å²
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)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02,GHS07,GHS08
Signal word: Danger
Hazard statements: 226 · H226-H302+H312+H332-H315-H317-H319-H334-H335
Precautionary statements: 210 · P210-P233-P280-P301+P312-P303+P361+P353-P305+P351+P338
target organs: Respiratory system
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xn,T
Risk Statements: 10 · 10-20/21/22-36/37/38
Safety Statements: 16 · 16-23-26-27-28-36/37/39
RIDADR: 3080 · UN 3080 6.1/PG 2
WGK Germany: 3 · 3
Hazard Note: Toxic/Lachrymatory
HazardClass: 3 · 3
PackingGroup: III
HS Code: 29291000 · 29291000
Storage Class: 3 · 3 - Flammable liquids
Hazard Classifications: 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Flam. Liq. 3Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
Limited Quantities: 100 ml · 100ml (liquid) or 0.5 Kg (solid)
Excepted Quantities: Max Inner Pack (1g or 1ml) and Max Outer Pack (500g or 500ml)

Safety & regulation

GHS classification

GHS Classification · 4 items

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
target organs: Respiratory system
Hazard statements: H226-H302+H312+H332-H315-H317-H319-H334-H335
Limited Quantities: 100ml (liquid) or 0.5 Kg (solid)
Excepted Quantities: Max Inner Pack (1g or 1ml) and Max Outer Pack (500g or 500ml)
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Flam. Liq. 3Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
Precautionary statements: P210-P233-P280-P301+P312-P303+P361+P353-P305+P351+P338

Chemistry & industry

Applications · 2 items

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.