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3-Methyl-4-nitrobiphenyl

CAT: 0572-TRC-M323720-250MGSize: 250 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-M323720-250MGSize:250 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
69314-47-2
Hazard Statement
No Data Available
Smiles
Cc1cc(ccc1[N+](=O)[O-])c2ccccc2
Molecular Formula
C13 H11 N O2
Molecular Weight
213.23
InChI
InChI=1S/C13H11NO2/c1-10-9-12(7-8-13(10)14(15)16)11-5-3-2-4-6-11/h2-9H,1H3
Additionnal Information
IUPAC name: 2-methyl-1-nitro-4-phenylbenzene
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

3-Methyl-4-nitrobiphenyl
CAS Number69314-47-2
PubChem CID50360
IUPAC Name2-methyl-1-nitro-4-phenylbenzene
Molecular FormulaC13H11NO2
Molecular Weight213.23
XLogP3.7
Topological Polar Surface Area45.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count16
Formal Charge0
Complexity243
SMILES
CC1=C(C=CC(=C1)C2=CC=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C13H11NO2/c1-10-9-12(7-8-13(10)14(15)16)11-5-3-2-4-6-11/h2-9H,1H3
InChIKey
JQYNLODZQDADHW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Methyl-4-nitrobiphenyl
CAS: 69314-47-2
CID: 50360
Formula: C13H11NO2
MW: 213.23
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight213.23
XLogP33.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass213.078978594
Monoisotopic Mass213.078978594
Topological Polar Surface Area45.8 Ų
Heavy Atom Count16
Formal Charge0
Complexity243
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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