3,5-Dinitro-o-toluic Acid

CAT: 0572-TRC-D480873-10GSize: 10 gDry Ice: NoHazardous: No

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CAT#:0572-TRC-D480873-10GSize:10 g

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CAS Number

28169-46-2

Hazard Statement

Causes skin irritation

Smiles

Cc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])C(=O)O

Molecular Formula

C8 H6 N2 O6

Molecular Weight

226.14

InChI

InChI=1S/C8H6N2O6/c1-4-6(8(11)12)2-5(9(13)14)3-7(4)10(15)16/h2-3H,1H3,(H,11,12)

Additionnal Information

IUPAC name: 2-methyl-3,5-dinitrobenzoic acid

Shipping Conditions

Room Temperature

Chemical Information

2-Methyl-3,5-dinitrobenzoic acid

CAS Number	28169-46-2
PubChem CID	98824
IUPAC Name	2-methyl-3,5-dinitrobenzoic acid
Molecular Formula	C8H6N2O6
Molecular Weight	226.14
XLogP	1.5
Topological Polar Surface Area	129
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	1
Heavy Atom Count	16
Formal Charge	0
Complexity	319

SMILES

CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)O

InChI

InChI=1S/C8H6N2O6/c1-4-6(8(11)12)2-5(9(13)14)3-7(4)10(15)16/h2-3H,1H3,(H,11,12)

InChIKey

CDVNZMKTJIBBBV-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 28169-46-2

CID: 98824

Formula: C8H6N2O6

MW: 226.14

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	226.14
XLogP3	1.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	1
Exact Mass	226.02258592
Monoisotopic Mass	226.02258592
Topological Polar Surface Area	129 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	319
Isotope Atom Count	0
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

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Alternative Products

Catalog	Name
427508-01	3,5-Dinitro-o-toluic Acid
T20397-01	3,5-Dinitro-p-toluic acid
sc-250596	O-Toluic acid
426491-01	3-Nitro-o-toluic Acid
AAA61235	±-Phenyl-o-toluic acid
MBS6084985-01	o-Toluic Acid-13C2
sc-237430	α-Phenyl-o-toluic acid
82897-01	O-Toluic Acid pure, 99.5%
HY-41494S1-01	O-Toluic acid-13C
461371-01	O-Toluic-D7 Acid

3,5-Dinitro-o-toluic Acid

Chemical Information

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