2- (Hydroxymethyl) -4-Nitrobenzenol

CAT: 0024-sc-230392Size: 5 gDry Ice: NoHazardous: No

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CAT#:0024-sc-230392Size:5 g

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CAS Number

39224-61-8

Chemical Information

2-Hydroxy-5-nitrobenzyl alcohol

binds to rat alpha class glutathione S-transferases; structure in first source

CAS Number	39224-61-8
PubChem CID	2763823
IUPAC Name	2-(hydroxymethyl)-4-nitrophenol
Molecular Formula	C7H7NO4
Molecular Weight	169.13
XLogP	0.9
Topological Polar Surface Area	86.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Heavy Atom Count	12
Formal Charge	0
Complexity	167

SMILES

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

InChI

InChI=1S/C7H7NO4/c9-4-5-3-6(8(11)12)1-2-7(5)10/h1-3,9-10H,4H2

InChIKey

JEIYIXDNZKATLC-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 39224-61-8

CID: 2763823

Formula: C7H7NO4

MW: 169.13

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	169.13
XLogP3	0.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	169.03750770
Monoisotopic Mass	169.03750770
Topological Polar Surface Area	86.3 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	167
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-307040	2-Bromo-6- (hydroxymethyl) -4-nitrobenzenol
sc-307040A	2-Bromo-6- (hydroxymethyl) -4-nitrobenzenol
sc-308773	2,4-Difluoro-5-nitrobenzenol
sc-308773A	2,4-Difluoro-5-nitrobenzenol
sc-259290	2- (Hydroxymethyl) -4-methylthiophene
sc-259290A	2- (Hydroxymethyl) -4-methylthiophene
sc-266689	3-Hydroxymethyl-4-methyl-nitrobenzene
sc-486771	4,4'-Bis (hydroxymethyl) -2,2'-bipyridine
sc-487348	4-Hydroxymethyl-4'-methyl-2,2'-bipyridyl
sc-259598	2-Bromo-4- (hydroxymethyl) phenol

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