Marfeys Reagent extrapure AR, 98%

CAT: 0565-43804-01Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0565-43804-01Size:50 mg

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Description

Part B

CAS Number

95713-52-3

Storage Temperature

2 - 8°C

Chemical Information

Marfey's reagent

structure given in first source

CAS Number	95713-52-3
PubChem CID	5486955
IUPAC Name	(2S)-2-(5-fluoro-2,4-dinitroanilino)propanamide
Molecular Formula	C9H9FN4O5
Molecular Weight	272.19
XLogP	1.6
Topological Polar Surface Area	147
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	3
Heavy Atom Count	19
Formal Charge	0
Complexity	382

SMILES

C[C@@H](C(=O)N)NC1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])F

InChI

InChI=1S/C9H9FN4O5/c1-4(9(11)15)12-6-2-5(10)7(13(16)17)3-8(6)14(18)19/h2-4,12H,1H3,(H2,11,15)/t4-/m0/s1

InChIKey

NEPLBHLFDJOJGP-BYPYZUCNSA-N

Chemical Structure

2D Structure

CAS: 95713-52-3

CID: 5486955

Formula: C9H9FN4O5

MW: 272.19

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	272.19
XLogP3	1.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	3
Exact Mass	272.05569756
Monoisotopic Mass	272.05569756
Topological Polar Surface Area	147 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	382
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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