4-Methyl-2-nitrobenzoic acid

CAT: 0024-sc-232855Size: 1 gDry Ice: NoHazardous: No

1 / 1

CAT#:0024-sc-232855Size:1 g

Selected

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

Quick Request Actions

CAS Number

27329-27-7

Chemical Information

4-Methyl-2-nitrobenzoic acid

CAS Number	27329-27-7
PubChem CID	255027
IUPAC Name	4-methyl-2-nitrobenzoic acid
Molecular Formula	C8H7NO4
Molecular Weight	181.15
XLogP	2.6
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=CC(=C(C=C1)C(=O)O)[N+](=O)[O-]

InChI

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

InChIKey

KZLLSSGOPIGKDO-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 27329-27-7

CID: 255027

Formula: C8H7NO4

MW: 181.15

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	181.15
XLogP3	2.6
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
sc-225472	2-Methyl-4-nitrobenzoic acid
sc-254701	4-Methyl-3-nitrobenzoic acid
sc-254505	3-Methyl-4-nitrobenzoic acid
sc-256192	2-Methyl-3-nitrobenzoic acid
sc-225480	2-Methyl-6-nitrobenzoic acid
sc-256530	3-Methyl-2-nitrobenzoic acid
sc-216250	2-Methyl-5-nitrobenzoic Acid
sc-226991	5-Methyl-2-nitrobenzoic acid
sc-484074	2- (4-Methylphenoxy) -5-nitrobenzoic Acid Methyl Ester
sc-483205	2-Methyl-6-nitrobenzoic Acid Methyl Ester