3-Hydroxy-4-methyl-2-nitro-benzoic acid

CAT: 0926-FH36592-01Size: 5 gDry Ice: NoHazardous: No

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CAT#:0926-FH36592-01Size:5 g

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CAS Number

6946-15-2

MDL Number

MFCD00007106

Smiles

CC1=C (C (=C (C=C1) C (=O) O) [N+] (=O) [O-]) O

Controlled

Chemical Information

3-Hydroxy-4-methyl-2-nitrobenzoic acid

CAS Number	6946-15-2
PubChem CID	81374
IUPAC Name	3-hydroxy-4-methyl-2-nitrobenzoic acid
Molecular Formula	C8H7NO5
Molecular Weight	197.14
XLogP	1.8
Topological Polar Surface Area	103
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Heavy Atom Count	14
Formal Charge	0
Complexity	249

SMILES

CC1=C(C(=C(C=C1)C(=O)O)[N+](=O)[O-])O

InChI

InChI=1S/C8H7NO5/c1-4-2-3-5(8(11)12)6(7(4)10)9(13)14/h2-3,10H,1H3,(H,11,12)

InChIKey

HEKGHQKEERXLOI-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 6946-15-2

CID: 81374

Formula: C8H7NO5

MW: 197.14

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	197.14
XLogP3	1.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	197.03242232
Monoisotopic Mass	197.03242232
Topological Polar Surface Area	103 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	249
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
AJB33509-01	Benzoic acid, 4-hydroxy-3-methyl-5-nitro-, methyl ester
ECA59162-01	3-Amino-4-methyl-5-nitro-benzoic acid
FAA42729-01	2-Hydroxy-4- (phenylmethoxy) benzoic Acid Methyl Ester
FCA91857-01	2-[Hydroxy (methyl) phosphoryl]benzoic acid
JCA92319-01	4- (3-Nitro-benzenesulfonylamino) -benzoic acid
MBA53136-01	3-Nitro-4- (phenylsulfanyl) benzoic acid
FN26259-01	2-Nitro-4- (trifluoromethyl) benzoic acid
QDA56418-01	2-Ethyl-4-nitro-benzoic acid
TCA74031-01	3-Nitro-4- (propylamino) benzoic acid
ECA44090-01	3-[Carboxy (hydroxy) methyl]benzoic acid

Catalog	Name
279746-01	3-Hydroxy-4-methyl-2-nitro-benzoic acid
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OR345117-01	3-Hydroxy-2-nitro benzoic acid
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sc-342769A	2-Hydroxy-4- (3-nitro-benzenesulfonylamino) -benzoic acid
sc-339942A	2- (4-Hydroxy-3-nitro-benzenesulfonylamino) -benzoic acid
1425J 00025	4-Hydroxy-3-Nitro-Benzoic Acid 98%
sc-339968A	2- (4-Methyl-3-nitro-benzenesulfonylamino) -benzoic acid
OR1004946-01	3-Iodo-4-methyl-2-nitro-benzoic acid
OR346191	4-Hydroxy-5-methoxy-2-nitro-benzoic acid methyl ester