4-Nitrophenethyl alcohol

CAT: 0024-sc-238930Size: 10 gDry Ice: NoHazardous: No

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CAT#:0024-sc-238930Size:10 g

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CAS Number

100-27-6

Chemical Information

4-Nitrophenethyl alcohol

P-nitrophenethyl alcohol appears as yellow needles (from aqueous methanol) or orange solid. (NTP, 1992)

CAS Number	100-27-6
PubChem CID	7494
IUPAC Name	2-(4-nitrophenyl)ethanol
Molecular Formula	C8H9NO3
Molecular Weight	167.16
XLogP	1.1
Topological Polar Surface Area	66.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	12
Formal Charge	0
Complexity	147

SMILES

C1=CC(=CC=C1CCO)[N+](=O)[O-]

InChI

InChI=1S/C8H9NO3/c10-6-5-7-1-3-8(4-2-7)9(11)12/h1-4,10H,5-6H2

InChIKey

IKMXRUOZUUKSON-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 100-27-6

CID: 7494

Formula: C8H9NO3

MW: 167.16

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	167.16
XLogP3	1.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	167.058243149
Monoisotopic Mass	167.058243149
Topological Polar Surface Area	66.1 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	147
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-238610	3-Nitrophenethyl alcohol
sc-225515	2-Nitrophenethyl alcohol
sc-478576	P-Nitrophenethyl alcohol-d4
sc-238931A	4-Nitrophenethyl bromide
sc-238931	4-Nitrophenethyl bromide
sc-226167	3-Nitrophenethyl bromide
sc-225516	2-Nitrophenethyl bromide
sc-287159	1-methyl-N- (4-nitrophenethyl) piperidin-4-amine
sc-287159A	1-methyl-N- (4-nitrophenethyl) piperidin-4-amine
sc-212019	N- (p-Nitrophenethyl) spiperone

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