2-Nitro-m-toluic Acid

CAT: 0572-TRC-N572300-100GSize: 100 gDry Ice: NoHazardous: No

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CAT#:0572-TRC-N572300-100GSize:100 g

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CAS Number

5437-38-7

Synonyms

3-Methyl-2-nitrobenzoic Acid; NSC 16048;

Hazard Statement

No Data Available

Smiles

Cc1cccc(C(=O)O)c1[N+](=O)[O-]

Molecular Formula

C8H7NO4

Molecular Weight

181.15

Shipping Conditions

Room Temperature

Chemical Information

3-Methyl-2-nitrobenzoic acid

Prisms or white crystalline solid. (NTP, 1992)

CAS Number	5437-38-7
PubChem CID	21575
IUPAC Name	3-methyl-2-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)C(=O)O)[N+](=O)[O-]

InChI

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

InChIKey

DGDAVTPQCQXLGU-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 5437-38-7

CID: 21575

Formula: C8H7NO4

MW: 181.15

Interactive 3D Structure

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View on PubChem Raw 3D data

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

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Alternative Products

Catalog	Name
159717	2-Nitro-m-toluic Acid
426491-01	3-Nitro-o-toluic Acid
290733-01	M-Toluic acid
11912540 500	M-Toluic Acid For Synthesis
454090-01	M-Toluic-d7 Acid
11314185 100	2-Methyl-3-Nitrobenzoic Acid (3-Nitro-o-Toluic acid)
M3519-93	2-Methyl-5-nitrobenzoic Acid (5-Nitro-o-toluic Acid, 2-Methyl-5-nitro-benzoic Acid)
245620-01	M-Toluic Acid 99.0%
614002	3‐NITRO‐2‐METHYL BENZOIC ACID (3‐NITRO‐O‐ TOLUIC ACID; 2‐METHYL‐3‐NITROBENZOIC ACID)
70097-01	M-Toluic Acid pure, 98%

2-Nitro-m-toluic Acid

Chemical Information

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