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trans-3-Hydroxy-β-nitrostyrene

trans-3-Hydroxy-β-nitrostyrene - CAS 3156-44-3

Catalog:	BB020975
Product Name:	trans-3-Hydroxy-β-nitrostyrene
CAS:	3156-44-3
Synonyms:	3-[(E)-2-nitroethenyl]phenol

Technical Data

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Computed Properties

IUPAC Name:	3-[(E)-2-nitroethenyl]phenol
Description:	trans-3-Hydroxy-β-nitrostyrene (CAS# 3156-44-3) is a useful research chemical.
Molecular Weight:	165.15
Molecular Formula:	C8H7NO3
Canonical SMILES:	C1=CC(=CC(=C1)O)C=C[N+](=O)[O-]
InChI:	InChI=1S/C8H7NO3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H/b5-4+
InChI Key:	DHTXBJQMDPODIB-SNAWJCMRSA-N
Boiling Point:	345 °C at 760 mmHg
Melting Point:	136-140 °C (lit.)
Purity:	95 %
Density:	1.32 g/cm³
MDL:	MFCD01317584
LogP:	2.16280

Publication Number	Title	Priority Date
WO-2019168874-A1	Difluoromethoxylation and trifluoromethoxylation compositions and methods for synthesizing same	20180227
US-2021032181-A1	Difluoromethoxylation and trifluoromethoxylation compositions and methods for synthesizing same	20180227
EP-2982368-A1	Small molecule compounds displacing focal adhesion core components	20140804
US-2012322800-A1	Sepiapterin Reductase Inhibitors For The Treatment of Pain	20091015
US-2016031812-A1	Sepiapterin reductase inhibitors for the treatment of pain	20091015

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P273, P280, P301+P312, P302+P352, P305+P351+P338, P321, P330, P332+P313, P337+P313, P362, P391, and P501
Signal Word:	Warning

Complexity:	185
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	1
Exact Mass:	165.042593085
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	165.042593085
Rotatable Bond Count:	1
Topological Polar Surface Area:	66 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.1