2-Methyl-6-Nitrobenzoic Acid

CAT: 1299-RG-A261608-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RG-A261608-01Size:10 mg

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CAS Number

13506-76-8

Synonyms

2-methyl-6-nitrobenzoic acid

Molecular Formula

C8H7NO4

Molecular Weight

181.15

Product Name Synonym

2-methyl-6-nitrobenzoic acid

Chemical Information

6-Methyl-2-nitrobenzoic acid

2-methyl-6-nitrobenzoic acid appears as pale yellow needles or tan powder. (NTP, 1992)

CAS Number	13506-76-8
PubChem CID	16097
IUPAC Name	2-methyl-6-nitrobenzoic acid
Molecular Formula	C8H7NO4
Molecular Weight	181.15
XLogP	0.8
Topological Polar Surface Area	83.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Heavy Atom Count	13
Formal Charge	0
Complexity	223

SMILES

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

InChI

InChI=1S/C8H7NO4/c1-5-3-2-4-6(9(12)13)7(5)8(10)11/h2-4H,1H3,(H,10,11)

InChIKey

CCXSGQZMYLXTOI-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 13506-76-8

CID: 16097

Formula: C8H7NO4

MW: 181.15

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	181.15
XLogP3	0.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	181.03750770
Monoisotopic Mass	181.03750770
Topological Polar Surface Area	83.1 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	223
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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Catalog	Name
284505-01	2-Methyl-6-nitrobenzoic acid
TRC-M320200-500MG	2-Methyl-6-nitrobenzoic Acid Methyl Ester
159701	2-Methyl-nitrobenzoic Acid
M22920-01	3-Methyl-6-nitrobenzoic acid
LIC70514-01	4-Chloro-2-methyl-6-nitrobenzoic acid
415780-01	2-Bromo-3-methyl-6-nitrobenzoic acid
159602	2-Formyl-6-nitrobenzoic Acid Methyl Ester
OR1038277-01	3-Chloro-2-methyl-6-nitrobenzoic acid
OR82600-01	6-Bromo-2-methyl-3-nitrobenzoic acid
230557-01	2-Methyl-6-nitrobenzoic acid 99+% (HPLC)