4-Methyl-3-nitrobenzoic Acid

CAT: 0572-TRC-B495305-10GSize: 10 gDry Ice: NoHazardous: No

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CAT#:0572-TRC-B495305-10GSize:10 g

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

96-98-0

Synonyms

3-Nitro-4-methylbenzoic Acid; 3-Nitro-p-toluic Acid; NSC 50659

Hazard Statement

No Data Available

Smiles

Cc1ccc(cc1[N+](=O)[O-])C(=O)O

Molecular Formula

C8H7NO4

Molecular Weight

181.15

Shipping Conditions

Room Temperature

Chemical Information

4-Methyl-3-nitrobenzoic acid

Prismatic crystals or off-white powder. (NTP, 1992)

CAS Number	96-98-0
PubChem CID	7319
IUPAC Name	4-methyl-3-nitrobenzoic acid
Molecular Formula	C8H7NO4
Molecular Weight	181.15
XLogP	1.9
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=C(C=C1)C(=O)O)[N+](=O)[O-]

InChI

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

InChIKey

BBEWSMNRCUXQRF-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 96-98-0

CID: 7319

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	1.9
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
FM00509-01	3-Methyl-4-nitrobenzoic acid
HY-W021293-01	4-Methyl-3-nitrobenzoic acid
M22930-01	4-Methyl-3-nitrobenzoic acid 97%
233340-01	4-Methyl-3-nitrobenzoic acid 99+%
232053-01	3-Methyl-4-nitrobenzoic acid 99+%
M22910-01	3-Methyl-4-nitrobenzoic acid 98%
sc-232855	4-Methyl-2-nitrobenzoic acid
232054-01	3-Methyl-4-nitrobenzoic acid methyl ester 99+%
FM10684-01	2-Methyl-4-nitrobenzoic acid
FC55023-01	4-Chloro-3-nitrobenzoic acid methyl ester

4-Methyl-3-nitrobenzoic Acid

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