Methyl 3-Fluoro-4-Nitrobenzoate

CAT: 1299-RG-F011310-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RG-F011310-01Size:10 mg

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CAS Number

185629-31-6

Synonyms

3-Fluoro-4-nitrobenzoic acid methyl ester

Molecular Formula

C8H6FNO4

Molecular Weight

199.14

Product Name Synonym

3-Fluoro-4-nitrobenzoic acid methyl ester

Chemical Information

Methyl 3-fluoro-4-nitrobenzoate

CAS Number	185629-31-6
PubChem CID	592761
IUPAC Name	methyl 3-fluoro-4-nitrobenzoate
Molecular Formula	C8H6FNO4
Molecular Weight	199.14
XLogP	2.2
Topological Polar Surface Area	72.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Heavy Atom Count	14
Formal Charge	0
Complexity	240

SMILES

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

InChI

InChI=1S/C8H6FNO4/c1-14-8(11)5-2-3-7(10(12)13)6(9)4-5/h2-4H,1H3

InChIKey

FKMZNQQOPCCUTD-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 185629-31-6

CID: 592761

Formula: C8H6FNO4

MW: 199.14

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	199.14
XLogP3	2.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	199.02808583
Monoisotopic Mass	199.02808583
Topological Polar Surface Area	72.1 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	240
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
RG-M200875-01	Methyl 3-Methyl-4-Nitrobenzoate
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RG-M200873-01	Methyl 2-Methyl-4-Nitrobenzoate
RG-M200876-01	Methyl 3-Methyl-2-Nitrobenzoate
RG-M052095-01	Methyl 2-Methyl-3-Nitrobenzoate
RG-E140480-01	Methyl 2-hydroxy-4-nitrobenzoate
RG-A260129-01	Methyl 2- (Azidocarbonyl) -3-Nitrobenzoate
RG-A262168-01	Methyl 2- (Chlorocarbonyl) -3-Nitrobenzoate
RG-T051835-01	Tert-Butyl 4-Fluoro-2-Nitrobenzoate
RG-M200874-01	Methyl 2-Methyl-6-Nitrobenzoate

Catalog	Name
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PC1001256-01	Methyl 4-fluoro-2-methyl-3-nitrobenzoate
PC53362	Methyl 3-fluoro-2-methyl-4-nitrobenzoate
454947-01	Methyl 2-fluoro-4-nitrobenzoate
PC8106-01	Methyl 4-fluoro-2-nitrobenzoate
PC501414-01	Methyl 3-fluoro-5-nitrobenzoate
JH919329	Methyl 3-ethoxy-5-fluoro-4-nitrobenzoate