3-Nitrophenethyl alcohol

CAT: 0127-OR907330-01Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0127-OR907330-01Size:250 mg

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CAS Number

52022-77-2

MDL Number

MFCD00010445

Purity

97%

Smiles

OCCc1cccc(c1)[N+](=O)[O-]

Chemical Information

3-Nitrophenylethyl alcohol

CAS Number	52022-77-2
PubChem CID	104058
IUPAC Name	2-(3-nitrophenyl)ethanol
Molecular Formula	C8H9NO3
Molecular Weight	167.16
XLogP	1.6
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	155

SMILES

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

InChI

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

InChIKey

PWZWTSYUZQZFKE-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 52022-77-2

CID: 104058

Formula: C8H9NO3

MW: 167.16

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	167.16
XLogP3	1.6
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	155
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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OR96269-01	Tert-butyl (4-nitrophenethyl) carbamate
OR10022-01	3-Methoxybenzyl alcohol
PC5701-01	3-Fluorophenethyl alcohol
OR962686-01	3-Pyrrolidinobenzyl alcohol
OR965862-01	3-Chlorophenethyl alcohol
OR5016-01	3-Nitrobenzyl alcohol

Catalog	Name
sc-238610	3-Nitrophenethyl alcohol
sc-238930	4-Nitrophenethyl alcohol
sc-225515	2-Nitrophenethyl alcohol
018272	P-Nitrophenethyl Alcohol-d4
ID0278	Isoamyl alcohol (Isopentyl Alcohol, 3-Methylbutanol)
25751471	3,4-Dimethoxybenzyl alcohol (Veratryl alcohol)
FH64467-01	3-Hydroxybenzyl alcohol
TN1267	3-Octyl alcohol
T72259	3-Chlorogentisyl alcohol
283406-01	3-Methoxybenzyl alcohol