2-Methyl-3-nitrobenzoic acid

CAT: 0127-OR7971-01Size: 500 gDry Ice: NoHazardous: No

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CAT#:0127-OR7971-01Size:500 g

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CAS Number

1975-50-4

Synonyms

3-Nitro-o-toluic acid, 2-Carboxy-6-nitrotoluene

MDL Number

MFCD00007160

Purity

98%

Smiles

Cc1c(cccc1[N+](=O)[O-])C(=O)O

Chemical Information

2-Methyl-3-nitrobenzoic acid

2-methyl-3-nitrobenzoic acid appears as fine needles or light beige powder. (NTP, 1992)

CAS Number	1975-50-4
PubChem CID	16096
IUPAC Name	2-methyl-3-nitrobenzoic acid
Molecular Formula	C8H7NO4
Molecular Weight	181.15
XLogP	1.6
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/c1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-4H,1H3,(H,10,11)

InChIKey

YPQAFWHSMWWPLX-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1975-50-4

CID: 16096

Formula: C8H7NO4

MW: 181.15

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	181.15
XLogP3	1.6
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

Catalog	Name
BUP16824-01	3-Methyl-2-nitrobenzoic acid
OR61446	3-Methyl-2-nitrobenzoic acid
OR40550-01	4-Methyl-3-nitrobenzoic acid
OR9984-01	5-Methyl-2-nitrobenzoic acid
OR59451-01	2-Methyl-4-nitrobenzoic acid
OR30706-01	4-Methyl-2-nitrobenzoic acid
OR42184-01	2-Methyl-6-nitrobenzoic acid
OR7737-01	2-Methyl-5-nitrobenzoic acid
OR0637-01	3-Methyl-4-nitrobenzoic acid
OR1038277-01	3-Chloro-2-methyl-6-nitrobenzoic acid

Catalog	Name
FM37151-01	3-Methyl-2-nitrobenzoic acid
FM37813-01	2-Methyl-3-nitrobenzoic acid
159701	2-Methyl-nitrobenzoic Acid
232044-01	3-Methyl-2-nitrobenzoic acid 99+%
230534-01	2-Methyl-3-nitrobenzoic acid 98+%
FM162457-01	3-Methyl-2-nitrobenzoic acid - 95%
M22890-01	3-Methyl-2-nitrobenzoic acid 98%
230535-01	2-Methyl-3-nitrobenzoic acid methyl ester 99+%
HY-W016450-01	5-Methyl-2-nitrobenzoic acid
284505-01	2-Methyl-6-nitrobenzoic acid