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Benzoic Acid-13C6

CAT: 0572-TRC-B203903-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-B203903-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
125945-98-4
Synonyms
Benzoic-1,2,3,4,5,6-13C6 acid; [Ring-U-13C]-benzoic acid; Benzoic Acid-13C6
Hazard Statement
Harmful if swallowed.
Purity
>95% (HPLC)
Smiles
OC(=O)[13c]1[13cH][13cH][13cH][13cH][13cH]1
Molecular Formula
13C6 C H6 O2
Molecular Weight
128.08
InChI
InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/i1+1,2+1,3+1,4+1,5+1,6+1
Additionnal Information
IUPAC name: (1,2,3,4,5,6-^{13}C_{6})cyclohexatrienecarboxylic acid
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Benzoic Acid-13C6
CAS Number125945-98-4
PubChem CID13000570
IUPAC Name(1,2,3,4,5,6-13C6)cyclohexatrienecarboxylic acid
Molecular FormulaC7H6O2
Molecular Weight128.077
XLogP1.9
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count9
Formal Charge0
Complexity103
SMILES
[13CH]1=[13CH][13CH]=[13C]([13CH]=[13CH]1)C(=O)O
InChI
InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/i1+1,2+1,3+1,4+1,5+1,6+1
InChIKey
WPYMKLBDIGXBTP-IDEBNGHGSA-N
Chemical Structure
2D Structure
2D structure of Benzoic Acid-13C6
CAS: 125945-98-4
CID: 13000570
Formula: C7H6O2
MW: 128.077
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight128.077
XLogP31.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass128.05690844
Monoisotopic Mass128.05690844
Topological Polar Surface Area37.3 Ų
Heavy Atom Count9
Formal Charge0
Complexity103
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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Alternative Products

CatalogName
HY-N0216S1-01Benzoic acid-13C6
sc-227325Benzoic acid-ring-13C6
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HY-W015198S-014- (Trifluoromethyl) benzoic acid-13C6
423343-013- (Phenoxy-13C6) benzoic Acid
HY-W778173-012-Benzyloxy-benzoic Acid Benzyl Ester-13C6
0037722-Benzyloxy-5-nitro-benzoic Acid-13C6 Benzyl Ester
HY-W778172-012-Benzyloxy-3-nitro-benzoic Acid Benzyl Ester-13C6
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