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2,4-Difluoro-6-methylbenzonitrile

CAT: 0127-PC99426-01Size: 250 mgDry Ice: NoHazardous: No
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CAT#:0127-PC99426-01Size:250 mg
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CAS Number
1803782-57-1
MDL Number
MFCD28790315
Purity
=95%
Smiles
Cc1cc(F)cc(F)c1C#N

Chemical Information

2,4-Difluoro-6-methylbenzonitrile
CAS Number1803782-57-1
PubChem CID119010313
IUPAC Name2,4-difluoro-6-methylbenzonitrile
Molecular FormulaC8H5F2N
Molecular Weight153.13
XLogP2.2
Topological Polar Surface Area23.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count11
Formal Charge0
Complexity184
SMILES
CC1=CC(=CC(=C1C#N)F)F
InChI
InChI=1S/C8H5F2N/c1-5-2-6(9)3-8(10)7(5)4-11/h2-3H,1H3
InChIKey
CMFZJAGSBWDFCO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2,4-Difluoro-6-methylbenzonitrile
CAS: 1803782-57-1
CID: 119010313
Formula: C8H5F2N
MW: 153.13
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight153.13
XLogP32.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass153.03900549
Monoisotopic Mass153.03900549
Topological Polar Surface Area23.8 Ų
Heavy Atom Count11
Formal Charge0
Complexity184
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
DXC79298-012,6-Difluoro-4-methylbenzonitrile
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426991-013,4-Difluoro-2-methylbenzonitrile
419671-012,3-Difluoro-4-methylbenzonitrile
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sc-2660632,4-Dichloro-6-methylbenzonitrile
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