3-Fluorophenyl isocyanate (HCID 123064)

Names & identifiers

Preferred name: 3-Fluorophenyl isocyanate
IUPAC: 1-fluoro-3-isocyanatobenzene
English name: 3-Fluorophenyl isocyanate
Molecular formula: C7H4FNO
Molecular weight: 137.11

Names & synonyms

3-Fluorophenyl isocyanate404-71-7m-Fluorophenyl isocyanateBenzene, 1-fluoro-3-isocyanato-EINECS 206-966-1DTXSID20193403RefChem:93966DTXCID90115894RIKWVZGZRYDACA-UHFFFAOYSA-N1-Fluoro-3-isocyanatobenzene3-Fluorophenylisocyanate1-fluoro-3-isocyanato-benzene

Show more names

3-Isocyanatofluorobenzene3-FLUOROBENZENE ISOCYANATE3-FluorophenylIsocyanate>3-Fluorophenylisocyanate97%3-Fluoro-1-isocyanatobenzene3-Fluorophenyl isocyanate 97%3-Fluorophenyl isocyanate ,98%

m-fluorophenylisocyanate3-fluoro-phenylisocyanate3-fluorophenyl-isocyanateMFCD000020153-fluoro-phenyl isocyanate3-fluoro-isocyanato-benzene3-fluorobenzenisocyanatem-Fluorop

Database identifiers

CAS: 404-71-7
PubChem CID: 123064
DTXSID: DTXSID20193403
UNII: UQY8BHX3TB
Nikkaji: J213.662G

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

Physicochemical properties

Boiling point: 56 · 56-58°C 14mm
Density: 1.201 g/mL · 1.201 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.514(lit.)
Flash point: 107 °F · 107 °F
storage temp.: 2 · 2-8°C
form: Liquid
color: Clear colorless
Sensitive: Moisture Sensitive/Lachrymatory
BRN: 774879 · 774879
InChI: 1S/C7H4FNO/c8-6-2-1-3-7(4-6)9-5-10/h1-4H
InChIKey: RIKWVZGZRYDACA-UHFFFAOYSA-N
SMILES: Fc1cccc(c1)N=C=O
CAS DataBase Reference: 404 · 404-71-7(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-P280-P301+P312-P303+P361+P353-P304+P340+P312-P305+P351+P338
target organs: Respiratory system
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xn,T,C
Risk Statements: 10 · 10-20/21/22-36/37/38
Safety Statements: 26 · 26-27-36/37/39-45
RIDADR: 3080 · UN 3080 6.1/PG 2
WGK Germany: 3 · 3
F: 19 · 19
Hazard Note: Toxic/Corrosive/Lachrymatory/Moisture Sensitive
HazardClass: 3 · 3
PackingGroup: III
HS Code: 29291090 · 29291090
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

Safety data

F: 19
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN 3080 6.1/PG 2
hs_code: 29291090
risk_code: 10-20/21/22-36/37/38
Signal word: Danger
Symbol(GHS): GHS02,GHS07,GHS08
hazard_code: Xn,T,C
hazard_note: Toxic/Corrosive/Lachrymatory/Moisture Sensitive
safety_code: 26-27-36/37/39-45
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-P280-P301+P312-P303+P361+P353-P304+P340+P312-P305+P351+P338

Chemistry & industry

Applications

Uses3-Fluorophenyl isocyanate was used in the synthesis of linezolid. It was also used in the preparation of substituted 6-ureidopurines, 6(N2-3-fluorophenyl)ureidopurine.

General Description3-Fluorophenyl isocyanate is an aryl fluorinated building block used in chemical synthesis.