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4-fluorobenzonitrile(CAS No. 1194-02-1)

4-fluorobenzonitrile C7H4FN (cas 1194-02-1) Molecular Structure

1194-02-1 Structure

Identification and Related Records

【Name】
4-fluorobenzonitrile
【Iupac name】
4-fluorobenzonitrile
【CAS Registry number】
1194-02-1
【Synonyms】
p-Fluorobenzonitrile
PFBN
4-fluoro-benzonitril
Benzonitrile, p-fluoro-
p-Cyanofluorobenzene
p-fluoro-benzonitril
P-Fluorobenzonitile
【EINECS(EC#)】
214-784-9
【Molecular Formula】
C7H4FN (Products with the same molecular formula)
【Molecular Weight】
121.11
【Inchi】
InChI=1/C7H4FN/c8-7-3-1-6(5-9)2-4-7/h1-4H
【InChIKey】
AEKVBBNGWBBYLL-UHFFFAOYSA-N
【Canonical SMILES】
C1=CC(=CC=C1C#N)F
【MOL File】
1194-02-1.mol

Chemical and Physical Properties

【Appearance】
clear to white semi solid
【Density】
1.15 g/cm3
【Melting Point】
33-36℃
【Boiling Point】
188℃ (750 torr)
【Vapour】
0.564mmHg at 25°C
【Refractive Index】
1.4925 (55 C)
【Flash Point】
65℃
【Water】
Insoluble
【Solubilities】
Insoluble
【Stability】
Stable under normal temperatures and pressures.
【HS Code】
29269095
【Storage temp】
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
【Computed Properties】
Molecular Weight:121.111763 [g/mol]
Molecular Formula:C7H4FN
XLogP3:2.1
H-Bond Donor:0
H-Bond Acceptor:2
Rotatable Bond Count:0
Exact Mass:121.032777
MonoIsotopic Mass:121.032777
Topological Polar Surface Area:23.8
Heavy Atom Count:9
Formal Charge:0
Complexity:127
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:1
Feature 3D Ring Count:1
Effective Rotor Count:0
Conformer Sampling RMSD:0.4
CID Conformer Count:1

Safety and Handling

【Hazard Codes】
Xn:Harmful
【Risk Statements】
R20/21/22;R36/37/38
【Safety Statements 】
S26;S36/37/39
【HazardClass】
6.1
【Hazard Note】

Toxic

【Safety】

Moderately toxic by ingestion. Mildly toxic by intraperitoneal route. When heated to decomposition it emits toxic vapors of CN? and F?.
Hazard Codes:?HarmfulXn,ToxicT,IrritantXi
Risk Statements: 20/21/22-36/37/38?
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.?
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 36/37-36/37/39-26-36?
S36/37:Wear suitable protective clothing and gloves.?
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S36:Wear suitable protective clothing.
RIDADR: UN 1325 4.1/PG 2
WGK Germany: 3
RTECS: DI4368500
Hazard Note: Toxic
TSCA: T
HazardClass: 6.1
PackingGroup of 4-Fluorobenzonitrile (CAS NO.1194-02-1): III

【PackingGroup 】
III
【Transport】
50kgs
【Specification】

?4-Fluorobenzonitrile (CAS NO.1194-02-1), its Synonyms are p-Cyanofluorobenzene ; p-Fluorobenzonitrile ; Benzonitrile, 4-fluoro- ; Benzonitrile, p-fluoro- . It is white crystalline low melting solid.

【Report】

On Community Right-To-Know List. Reported in EPA TSCA Inventory.

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