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Tolfenamic Acid-13C6

CAT: 0572-TRC-T535303-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-T535303-1MGSize:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1420043-61-3
Synonyms
Tolfenamic Acid-13C6; Tolfenamic Acid-13C6
Hazard Statement
Toxic if swallowed; UN number: UN2811; Packing Group: III
Smiles
Cc1c(Cl)cccc1N[13c]2[13cH][13cH][13cH][13cH][13c]2C(=O)O
Molecular Formula
13C6 C8 H12 Cl N O2
Molecular Weight
267.659
InChI
InChI=1S/C14H12ClNO2/c1-9-11(15)6-4-8-12(9)16-13-7-3-2-5-10(13)14(17)18/h2-8,16H,1H3,(H,17,18)/i2+1,3+1,5+1,7+1,10+1,13+1
Additionnal Information
IUPAC name: 2-(3-chloro-2-methylanilino)(1,2,3,4,5,6-^{13}C_{6})cyclohexa-1,3,5-triene-1-carboxylic acid
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Tolfenamic Acid-13C6
CAS Number1420043-61-3
PubChem CID76974678
IUPAC Name6-(3-chloro-2-methylanilino)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid
Molecular FormulaC14H12ClNO2
Molecular Weight267.66
XLogP5.2
Topological Polar Surface Area49.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count18
Formal Charge0
Complexity298
SMILES
CC1=C(C=CC=C1Cl)N[13C]2=[13CH][13CH]=[13CH][13CH]=[13C]2C(=O)O
InChI
InChI=1S/C14H12ClNO2/c1-9-11(15)6-4-8-12(9)16-13-7-3-2-5-10(13)14(17)18/h2-8,16H,1H3,(H,17,18)/i2+1,3+1,5+1,7+1,10+1,13+1
InChIKey
YEZNLOUZAIOMLT-CDLMHYHCSA-N
Chemical Structure
2D Structure
2D structure of Tolfenamic Acid-13C6
CAS: 1420043-61-3
CID: 76974678
Formula: C14H12ClNO2
MW: 267.66
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight267.66
XLogP35.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass267.0757853
Monoisotopic Mass267.0757853
Topological Polar Surface Area49.3 Ų
Heavy Atom Count18
Formal Charge0
Complexity298
Isotope Atom Count6
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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