CC1=CC(=C(C=C1)C#N)C
CAS: 21789-36-6
Name: 2,4-dimethylbenzonitrile
SMILES: CC1=CC(=C(C=C1)C#N)C

Molecular Processing

Molecular formula
C9H9N
Molecular weight
131.18
Exact mass
131.0735
XLogP
2.18
TPSA
23.79
H-bond donors
0
H-bond acceptors
1
Rotatable bonds
0
Heavy atoms
10
Rings
1
Aromatic rings
1
Saturated rings
0
Aliphatic rings
0
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
1
Covalent units
1
Fraction Csp3
0.222
Molar refractivity
40.63

Supplementary Information

InChIKey: QLZDTHTXOUOSCV-UHFFFAOYSA-N
Synonyme
2,4-Dimethylbenzonitrile21789-36-6Benzonitrile, 2,4-dimethyl-Y98DL78H3C2,4-DimethylbenzonitrilUNII-Y98DL78H3CDTXSID401761972,4-Dimethylbenzonitril [German]EINECS 244-580-5RefChem:82528DTXCID5098688244-580-5QLZDTHTXOUOSCV-UHFFFAOYSA-NMFCD000163774-Cyano-m-xylene2,4-dimethylbenzenecarbonitrile2,4-dimethyl-benzonitrile2,4-Dimethyl benzonitrileSCHEMBL277588orb3023578SCHEMBL8860681NIOSH/DI4357700SCHEMBL15063685SCHEMBL15063938SCHEMBL15064077SCHEMBL16956396SCHEMBL30361887STR08989SBB085784TN9435
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