4- (Hydroxymethyl) -3-nitrobenzoic acid

CAT: 0127-OR94545-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-OR94545-01Size:100 mg

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CAS Number

82379-38-2

MDL Number

MFCD01076314

Purity

99%

Smiles

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

Chemical Information

4-Hydroxymethyl-3-nitrobenzoic acid

CAS Number	82379-38-2
PubChem CID	1501892
IUPAC Name	4-(hydroxymethyl)-3-nitrobenzoic acid
Molecular Formula	C8H7NO5
Molecular Weight	197.14
XLogP	0.4
Topological Polar Surface Area	103
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Heavy Atom Count	14
Formal Charge	0
Complexity	236

SMILES

C1=CC(=C(C=C1C(=O)O)[N+](=O)[O-])CO

InChI

InChI=1S/C8H7NO5/c10-4-6-2-1-5(8(11)12)3-7(6)9(13)14/h1-3,10H,4H2,(H,11,12)

InChIKey

KUOYLJCVVIDGBZ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 82379-38-2

CID: 1501892

Formula: C8H7NO5

MW: 197.14

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	197.14
XLogP3	0.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	197.03242232
Monoisotopic Mass	197.03242232
Topological Polar Surface Area	103 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	236
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
BUP15790-01	4-Nitrobenzoic acid
OR48269-01	4-Nitrobenzoic acid
OR1059943-01	3- (Methoxycarbonyl) -4-nitrobenzoic acid
PC4399-01	3-Fluoro-4-nitrobenzoic acid
OR11224-01	4- (Methoxycarbonyl) -3-nitrobenzoic acid
OR22139-01	4-Hydroxy-3-nitrobenzoic acid
OR345005-01	3-Bromo-4-nitrobenzoic acid
OR95667-01	4-Cyano-3-nitrobenzoic acid
OR82472-01	3- (Methylamino) -4-nitrobenzoic acid
OR72159	3-Formyl-4-nitrobenzoic acid

Catalog	Name
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