4-Methyl-3-nitrobenzoic acid

CAT: 0931-TYD-00321-01Size: 25 gDry Ice: NoHazardous: No

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CAT#:0931-TYD-00321-01Size:25 g

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CAS Number

96-98-0

Bioactivity

4-Methyl-3-nitrobenzoic acid is a biochemical reagent that can be used as a biomaterial for life science related research and as a sulfonylation reagent for organic synthesis and drug discovery.

Smiles

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

Molecular Formula

C8H7NO4

Molecular Weight

181.1455

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

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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FM00509-01	3-Methyl-4-nitrobenzoic acid
HY-W021293-01	4-Methyl-3-nitrobenzoic acid
M22930-01	4-Methyl-3-nitrobenzoic acid 97%
M22910-01	3-Methyl-4-nitrobenzoic acid 98%
233340-01	4-Methyl-3-nitrobenzoic acid 99+%
232053-01	3-Methyl-4-nitrobenzoic acid 99+%
TRC-B495306-100MG	4-Methyl-3-nitrobenzoic Acid-D6
232054-01	3-Methyl-4-nitrobenzoic acid methyl ester 99+%
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4-Methyl-3-nitrobenzoic acid

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