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2-Nitrobenzotrifluoride

CAT: 0572-TRC-N495018-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-N495018-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
384-22-5
Synonyms
1-Nitro-2-(trifluoromethyl)benzene; 2-(Trifluoromethyl)nitrobenzene; 2-Nitro-alpha,alpha,alpha-trifluorotoluene; 2-Nitrobenzotrifluoride; o-(Trifluoromethyl)nitrobenzene; o-Nitrobenzotrifluoride; alpha,alpha,alpha-Trifluoro-o-nitrotoluene
Hazard Statement
Combustible liquid and vapour; UN number: UN2306; Packing Group: II
Purity
>95% (HPLC)
Smiles
[O-][N+](=O)c1ccccc1C(F)(F)F
Molecular Formula
C7 H4 F3 N O2
Molecular Weight
191.107
InChI
InChI=1S/C7H4F3NO2/c8-7(9,10)5-3-1-2-4-6(5)11(12)13/h1-4H
Additionnal Information
IUPAC name: 1-nitro-2-(trifluoromethyl)benzene
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

2-Nitro-alpha,alpha,alpha-trifluorotoluene

2-nitro-alpha,alpha,alpha-trifluorotoluene appears as yellow crystals. Insoluble in water. (NTP, 1992)

CAS Number384-22-5
PubChem CID9795
IUPAC Name1-nitro-2-(trifluoromethyl)benzene
Molecular FormulaC7H4F3NO2
Molecular Weight191.11
XLogP2.6
Topological Polar Surface Area45.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count0
Heavy Atom Count13
Formal Charge0
Complexity199
SMILES
C1=CC=C(C(=C1)C(F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C7H4F3NO2/c8-7(9,10)5-3-1-2-4-6(5)11(12)13/h1-4H
InChIKey
NDZJSUCUYPZXPR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Nitro-alpha,alpha,alpha-trifluorotoluene
CAS: 384-22-5
CID: 9795
Formula: C7H4F3NO2
MW: 191.11
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight191.11
XLogP32.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count0
Exact Mass191.01941286
Monoisotopic Mass191.01941286
Topological Polar Surface Area45.8 Ų
Heavy Atom Count13
Formal Charge0
Complexity199
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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