Methyl 3- (hydroxymethyl) -4-nitrobenzoate

CAT: 0127-OR92049-01Size: 1 gDry Ice: NoHazardous: No

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CAT#:0127-OR92049-01Size:1 g

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CAS Number

201932-92-5

MDL Number

MFCD29762434

Purity

98%

Smiles

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

Chemical Information

Methyl 3-(hydroxymethyl)-4-nitrobenzoate

CAS Number	201932-92-5
PubChem CID	18372008
IUPAC Name	methyl 3-(hydroxymethyl)-4-nitrobenzoate
Molecular Formula	C9H9NO5
Molecular Weight	211.17
XLogP	0.7
Topological Polar Surface Area	92.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Heavy Atom Count	15
Formal Charge	0
Complexity	249

SMILES

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

InChI

InChI=1S/C9H9NO5/c1-15-9(12)6-2-3-8(10(13)14)7(4-6)5-11/h2-4,11H,5H2,1H3

InChIKey

UZYJUGUGWPESHO-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 201932-92-5

CID: 18372008

Formula: C9H9NO5

MW: 211.17

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	211.17
XLogP3	0.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	211.04807239
Monoisotopic Mass	211.04807239
Topological Polar Surface Area	92.4 Å²
Heavy Atom Count	15
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
OR470854-01	Methyl 3- (Hydroxymethyl) -5-nitrobenzoate
OR400922-01	Methyl 3- (hydroxymethyl) -2-nitrobenzoate
OR30249-01	Methyl 3-methyl-4-nitrobenzoate
OR110363	Methyl 4-methyl-3-nitrobenzoate
OR8177-01	Methyl 4-bromo-3-nitrobenzoate
OR14144-01	Methyl 3-methoxy-4-nitrobenzoate
OR110364-01	Ethyl 4-methyl-3-nitrobenzoate
OR74624-01	Methyl 3-formyl-4-nitrobenzoate
OR79512-01	Methyl 4-cyano-3-nitrobenzoate
OR79539-01	Methyl 3-bromo-4-nitrobenzoate

Catalog	Name
DCA73208	Methyl 3- (Hydroxymethyl) -5-nitrobenzoate
sc-235761	Methyl 4- (hydroxymethyl) benzoate
M327123	Methyl 4-(Hydroxymethyl)cyclohexanecarboxylate
455388-01	Methyl 4- (hydroxymethyl) oxane-4-carboxylate
sc-328672	Methyl 4-[4- (hydroxymethyl) piperidino]-benzenecarboxylate
CVD53390-01	2- (Hydroxymethyl) -4-methyl sunitinib
FM143110-01	Trans-Methyl 4- (hydroxymethyl) cyclohexanecarboxylate
CHC43271-01	Methyl 3- (hydroxymethyl) -4-methylbenzoate
TRC-H819990-10MG	2-(Hydroxymethyl)-4-methyl Sunitinib
FWA14528-01	Methyl 4- (hydroxymethyl) -2-methylbenzoate