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117482-84-5 | Benzonitrile, 3-chloro-4-fluoro-
CAS No: 117482-84-5 Catalog No: AG000ECG MDL No:MFCD00015431
Product Description
Catalog Number:
AG000ECG
Chemical Name:
Benzonitrile, 3-chloro-4-fluoro-
CAS Number:
117482-84-5
Molecular Formula:
C7H3ClFN
Molecular Weight:
155.5568
MDL Number:
MFCD00015431
IUPAC Name:
3-chloro-4-fluorobenzonitrile
InChI:
InChI=1S/C7H3ClFN/c8-6-3-5(4-10)1-2-7(6)9/h1-3H
InChI Key:
VAHXXQJJZKBZDX-UHFFFAOYSA-N
SMILES:
N#Cc1ccc(c(c1)Cl)F
Properties
Complexity:
162
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
154.994g/mol
Formal Charge:
0
Heavy Atom Count:
10
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
155.556g/mol
Monoisotopic Mass:
154.994g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
23.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
Literature
| Title | Journal |
|---|---|
| Molecular structure and vibrational spectra of 3-chloro-4-fluoro benzonitrile by ab initio HF and density functional method. | Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 20081201 |
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