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  • 3-Fluorobenzonitrile
Name:3-Fluorobenzonitrile
CAS No:403-54-3

PRODUCT DESCRIPTION

【Name】
3-Fluorobenzonitrile
【Iupac name】
3-fluorobenzonitrile
【CAS Registry number】
403-54-3
【Synonyms】
3-fluoro-benzonitrile
m-Fluorobenzonitrile
FLUOROBENZONITRILE
3-fluoro-benzonitril
Benzonitrile, m-fluoro-
m-Cyanofluorobenzene
m-Fluorobenzonitrile 3-Fluorobenzonitrile
3-Fluorobenzonitrile,98%
3-cyanofluorobenzene
M-FLUOROBENZONITILE
【EINECS(EC#)】
206-963-5
【Molecular Formula】
C7H4FN (Products with the same molecular formula)
【Molecular Weight】
121.11
【Inchi】
InChI=1/C7H4FN/c8-7-3-1-2-6(4-7)5-9/h1-4H
【InChIKey】
JZTPKAROPNTQQV-UHFFFAOYSA-N
【Canonical SMILES】
C1=CC(=CC(=C1)F)C#N
【MOL File】
403-54-3.mol

Chemical and Physical Properties

【Appearance】
Clear very slight yellow solid.
【Density】
1.133
【Melting Point】
-16℃
【Boiling Point】
182-183℃ (753 mmHg)
【Vapour】
0.000903mmHg at 25°C
【Refractive Index】
1.5043-1.5063
【Flash Point】
67℃
【Stability】
Stable under normal temperatures and pressures.
【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
XLogP3:1.5
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:135
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】
Hazard Codes:Xn,T,Xi
Risk Statements:22-37/38-41-36/37/38-20/21/22
22:Harmful if swallowed
37/38:Irritating to eyes, respiratory system and skin
41:Risk of serious damage to eyes
36/37/38:Irritating to eyes, respiratory system and skin
20/21/22:Harmful by inhalation, in contact with skin and if swallowed
Safety Statements:26-39-36/37/39-36
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
39:Wear eye/face protection
36/37/39:Wear suitable protective clothing, gloves and eye/face protection
36:Wear suitable protective clothing
RIDADR:UN 3276 6.1/PG 3
WGK Germany:3
HazardClass:6.1
PackingGroup:III
Hazard Note:Toxic
【PackingGroup 】
III
【Transport】
UN 3276
【Specification】

clear colorless to yellow liquid
Safety Statements:26-39-36/37/39-36
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
39:Wear eye/face protection
36/37/39:Wear suitable protective clothing, gloves and eye/face protection
36:Wear suitable protective clothing

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