2-Nitroethanol

CAT: 0926-FN07840-04Size: 250 gDry Ice: NoHazardous: No

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CAT#:0926-FN07840-04Size:250 g

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CAS Number

625-48-9

MDL Number

MFCD00007405

Smiles

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

Molecular Formula

C2H5NO3

Molecular Weight

91.06 g/mol

Controlled

Chemical Information

2-Nitroethanol

Mobile dark brown-red liquid with a pungent odor. (NTP, 1992)

CAS Number	625-48-9
PubChem CID	12252
IUPAC Name	2-nitroethanol
Molecular Formula	C2H5NO3
Molecular Weight	91.07
XLogP	-0.4
Topological Polar Surface Area	66.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Heavy Atom Count	6
Formal Charge	0
Complexity	47

SMILES

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

InChI

InChI=1S/C2H5NO3/c4-2-1-3(5)6/h4H,1-2H2

InChIKey

KIPMDPDAFINLIV-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 625-48-9

CID: 12252

Formula: C2H5NO3

MW: 91.07

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	91.07
XLogP3	-0.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	91.026943022
Monoisotopic Mass	91.026943022
Topological Polar Surface Area	66.1 Å²
Heavy Atom Count	6
Formal Charge	0
Complexity	47.2
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
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KAA52456-01	1-Bromo-2-nitroethane
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FP69890-01	1- (Phenyl) 2-nitroethane
IM183181-01	2-[[1- (Methylamino) -2-nitroethenyl]amino]-ethanethiol

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