Benzoic acid-ring-13C6

CAT: 0024-sc-227325Size: 500 mgDry Ice: NoHazardous: No

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CAT#:0024-sc-227325Size:500 mg

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CAS Number

125945-98-4

Chemical Information

Benzoic Acid-13C6

CAS Number	125945-98-4
PubChem CID	13000570
IUPAC Name	(1,2,3,4,5,6-13C6)cyclohexatrienecarboxylic acid
Molecular Formula	C7H6O2
Molecular Weight	128.077
XLogP	1.9
Topological Polar Surface Area	37.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Heavy Atom Count	9
Formal Charge	0
Complexity	103

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

CAS: 125945-98-4

CID: 13000570

Formula: C7H6O2

MW: 128.077

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	128.077
XLogP3	1.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	128.05690844
Monoisotopic Mass	128.05690844
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	103
Isotope Atom Count	6
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
sc-485025	2- (Methoxymethoxy) benzoic-13C6 Acid
sc-300434	Dicamba-ring-13C6
sc-299169A	3,6-Dichloro-2-hydroxybenzoic acid-ring-13C6
sc-299169	3,6-Dichloro-2-hydroxybenzoic acid-ring-13C6
sc-319852	Benzoic acid-13C7
sc-233959A	Benzoic acid-α-13C
sc-233959	Benzoic acid-α-13C
sc-488365	Indoleacetic Acid-13C6
sc-474599	Vanillic Acid-13C6
sc-219367	Nicotinic Acid-13C6

Catalog	Name
TRC-B203903-10MG	Benzoic Acid-13C6
016246	2- (Methoxymethoxy) benzoic-13C6 Acid
MBS6076806-01	2-(Methoxymethoxy)benzoic-13C6 Acid
HY-W015198S-01	4- (Trifluoromethyl) benzoic acid-13C6
TRC-P228012-1MG	3-(Phenoxy-13C6)benzoic Acid
423343-01	3- (Phenoxy-13C6) benzoic Acid
HY-W778173-01	2-Benzyloxy-benzoic Acid Benzyl Ester-13C6
TRC-H121133-25MG	2-Hydroxy-6-(4-hydroxyphenethyl)-benzoic acid-13C6
TRC-B287147-1MG	2-Benzyloxy-5-nitro-benzoic Acid-13C6 Benzyl Ester
TRC-B287152-2.5MG	2-Benzyloxy-3-nitro-benzoic Acid-13C6 Benzyl Ester