2,5-Dimethoxy-3-nitrobenzoic acid

CAT: 0926-FD67302-01Size: 500 mgDry Ice: NoHazardous: No

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CAT#:0926-FD67302-01Size:500 mg

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CAS Number

17894-26-7

MDL Number

MFCD00017022

Smiles

COC1=CC (=C (C (=C1) [N+] (=O) [O-]) OC) C (=O) O

Molecular Formula

C9H9NO6

Molecular Weight

227.17 g/mol

Controlled

Chemical Information

2,5-Dimethoxy-3-nitrobenzoic acid

CAS Number	17894-26-7
PubChem CID	2733991
IUPAC Name	2,5-dimethoxy-3-nitrobenzoic acid
Molecular Formula	C9H9NO6
Molecular Weight	227.17
XLogP	1.2
Topological Polar Surface Area	102
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Heavy Atom Count	16
Formal Charge	0
Complexity	276

SMILES

COC1=CC(=C(C(=C1)[N+](=O)[O-])OC)C(=O)O

InChI

InChI=1S/C9H9NO6/c1-15-5-3-6(9(11)12)8(16-2)7(4-5)10(13)14/h3-4H,1-2H3,(H,11,12)

InChIKey

QCJROOYLFVYZEP-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 17894-26-7

CID: 2733991

Formula: C9H9NO6

MW: 227.17

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	227.17
XLogP3	1.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Exact Mass	227.04298701
Monoisotopic Mass	227.04298701
Topological Polar Surface Area	102 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	276
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
RDA00448	3,4-dimethoxy-5-nitrobenzoic acid
FD22176-01	4,5-Dimethoxy-2-nitrobenzoic acid
FD55032-01	2,6-Dimethoxy-3-nitrobenzoic acid
FB67242-01	3-Bromo-2,6-dimethoxy-5-nitrobenzoic acid
FD173069-01	4,5-Dimethoxy-2-nitrobenzoic acid - Technical
SMB03531-01	2,3-Difluoro-5-nitrobenzoic acid
FD70544-01	2,5-Dimethyl-3-nitrobenzoic acid
GNA76571	3,5-Difluoro-2-nitrobenzoic acid
REB72149-01	2,5-Difluoro-3-nitrobenzoic acid
NAA30061-01	2,3-Dichloro-5-nitrobenzoic acid

Catalog	Name
OR1077514	2,5-Dimethoxy-3-nitrobenzoic Acid
D34656-01	2,5-Dimethoxy-3-nitrobenzoic Acid 97%
TRC-D460695-100G	4,5-Dimethoxy-2-nitrobenzoic Acid
OR92894-01	3,4-Dimethoxy-5-nitrobenzoic acid
OR1056583-01	3,6-Dimethoxy-2-nitrobenzoic acid
274289-01	2,6-Dimethoxy-3-nitrobenzoic acid
OR94264-01	3,4-Dimethoxy-2-nitrobenzoic acid
sc-266569	3-Chloro-2,6-dimethoxy-5-nitrobenzoic acid
B20457-01	3-Bromo-2 6-Dimethoxy-5-Nitrobenzoic Acid
OR82461-01	3,5-Dimethyl-2-nitrobenzoic acid