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N-Methylaniline Trifluoroacetate

CAT: 0572-TRC-M288210-1GSize: 1 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-M288210-1GSize:1 g
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CAS Number
29885-95-8
Hazard Statement
No Data Available
Purity
>95% (HPLC)
Smiles
CNc1ccccc1.OC(=O)C(F)(F)F
Molecular Formula
C7H9N . C2HF3O2
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

N-Methylanilinium trifluoroacetate
CAS Number29885-95-8
PubChem CID2724109
IUPAC Namemethyl(phenyl)azanium;2,2,2-trifluoroacetate
Molecular FormulaC9H10F3NO2
Molecular Weight221.18
Topological Polar Surface Area56.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Heavy Atom Count15
Formal Charge0
Complexity133
SMILES
C[NH2+]C1=CC=CC=C1.C(=O)(C(F)(F)F)[O-]
InChI
InChI=1S/C7H9N.C2HF3O2/c1-8-7-5-3-2-4-6-7;3-2(4,5)1(6)7/h2-6,8H,1H3;(H,6,7)
InChIKey
TXXJGCVOHDSYBC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-Methylanilinium trifluoroacetate
CAS: 29885-95-8
CID: 2724109
Formula: C9H10F3NO2
MW: 221.18
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight221.18
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Exact Mass221.06636305
Monoisotopic Mass221.06636305
Topological Polar Surface Area56.7 Ų
Heavy Atom Count15
Formal Charge0
Complexity133
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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