chempirical

3,4-Dimethylbenzotrifluoride

C9H9F3CAS 78164-31-5174.17 g/mol

Open in Covalent MOL file
FFF
Alkyl halide

Properties

Molecular formula
C9H9F3
Molar mass
174.17 g/mol
Exact mass
174.0656 Da
logP
3.32Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 0
Rotatable bonds
0

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
78164-31-5
SMILES
CC1=C(C=C(C=C1)C(F)(F)F)C
InChIKey
XBHTYKIYEUHMIA-UHFFFAOYSA-N
InChI
InChI=1S/C9H9F3/c1-6-3-4-8(5-7(6)2)9(10,11)12/h3-5H,1-2H3

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Work with 3,4-Dimethylbenzotrifluoride

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2-Methyl-5-(trifluoromethyl)aniline25449-96-164 % similar 2-Bromo-1-methyl-4-(trifluoromethyl)benzene66417-30-964 % similar 4-Amino-3-methylbenzotrifluoride67169-22-664 % similar 1,1′-[2,2,2-Trifluoro-1-(trifluoromethyl)ethylidene]bis[3,4-dimethylbenzene]65294-20-463 % similar 4-(1,1-Dimethylethyl)-1,2-dimethylbenzene7397-06-058 % similar 2-Methyl-5-(trifluoromethyl)benzoic acid13055-63-553 % similar 1,4-Bis(trifluoromethyl)benzene433-19-250 % similar 1-Methyl-4-(trifluoromethyl)benzene6140-17-650 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

3,3,3-Trifluoropropylbenzene1579-80-2

Elsewhere

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