2-Chloro-4-fluoro-3-methyl-benzonitrile - CAS 796600-15-2
Catalog: |
BB053995 |
Product Name: |
2-Chloro-4-fluoro-3-methyl-benzonitrile |
CAS: |
796600-15-2 |
Synonyms: |
2-chloro-3-methyl-4-fluorobenzonitrile; Benzonitrile, 2-chloro-4-fluoro-3-methyl- |
IUPAC Name: | 2-chloro-4-fluoro-3-methylbenzonitrile |
Molecular Weight: | 169.59 |
Molecular Formula: | C8H5ClFN |
Canonical SMILES: | CC1=C(C=CC(=C1Cl)C#N)F |
InChI: | InChI=1S/C8H5ClFN/c1-5-7(10)3-2-6(4-11)8(5)9/h2-3H,1H3 |
InChI Key: | IOKBJSAKTZEMBR-UHFFFAOYSA-N |
Boiling Point: | 260.8±35.0°C at 760 mmHg |
Melting Point: | 54-58°C |
Purity: | ≥95% |
Density: | 1.28±0.1 g/cm3 (Predicted) |
Solubility: | Soluble in Chloroform (Slightly), Methanol (Slightly) |
Appearance: | White Solid |
Complexity: | 186 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 169.009455 |
Formal Charge: | 0 |
Heavy Atom Count: | 11 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 169.009455 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 23.8 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.7 |
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