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4-Fluoroindole(CAS No. 387-43-9)

4-Fluoroindole C8H6FN (cas 387-43-9) Molecular Structure

387-43-9 Structure

Identification and Related Records

【Name】
4-Fluoroindole
【Iupac name】
4-fluoro-1H-indole
【CAS Registry number】
387-43-9
【Synonyms】
1H-Indole, 4-fluoro-
4-fluoro-1H-indole
【Molecular Formula】
C8H6FN (Products with the same molecular formula)
【Molecular Weight】
135.138343
【Inchi】
InChI=1S/C8H6FN/c9-7-2-1-3-8-6(7)4-5-10-8/h1-5,10H
【InChIKey】
ZWKIJOPJWWZLDI-UHFFFAOYSA-N
【Canonical SMILES】
C1=CC2=C(C=CN2)C(=C1)F
【MOL File】
387-43-9.mol

Chemical and Physical Properties

【Appearance】
off-white massive crystalline solid
【Density】
1.273 g/cm1.273 g/cm3
【Melting Point】
30-32℃
【Boiling Point】
90℃ (0.4 mmHg)
【Refractive Index】
1.646
【Flash Point】
109.9 °C
【Water】
Moderately soluble in water.Soluble in methanol.
【Solubilities】
Moderately soluble in water.Soluble in methanol.
【Computed Properties】
Molecular Weight:135.138343 [g/mol]
Molecular Formula:C8H6FN
XLogP3:2.8
H-Bond Donor:1
H-Bond Acceptor:1
Rotatable Bond Count:0
Exact Mass:135.048427
MonoIsotopic Mass:135.048427
Topological Polar Surface Area:15.8
Heavy Atom Count:10
Formal Charge:0
Complexity:126
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 Donor Count:1
Feature 3D Cation Count:1
Feature 3D Ring Count:2
Effective Rotor Count:0
Conformer Sampling RMSD:0.4
CID Conformer Count:1

Safety and Handling

【Hazard Codes】
Xi:Irritant
【Risk Statements】
R36/37/38
【Safety Statements 】
S26;S36
【Hazard Note】

Irritant

Supplier Location

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