(2-Nitroethyl)benzene - CAS 6125-24-2

Catalog:	BB031018
Product Name:	(2-Nitroethyl)benzene
CAS:	6125-24-2
Synonyms:	2-nitroethylbenzene; 2-nitroethylbenzene

Technical Data

Safety and Hazards

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Computed Properties

IUPAC Name:	2-nitroethylbenzene
Description:	(2-Nitroethyl)benzene (CAS# 6125-24-2) is a useful research chemical compound.
Molecular Weight:	151.16
Molecular Formula:	C8H9NO2
Canonical SMILES:	C1=CC=C(C=C1)CC[N+](=O)[O-]
InChI:	InChI=1S/C8H9NO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChI Key:	XAWCLWKTUKMCMO-UHFFFAOYSA-N
Boiling Point:	260.5 °C at 760 mmHg
Density:	1.119 g/cm³
MDL:	MFCD00210449
LogP:	2.02900

Publication Number	Title	Priority Date
CN-112961093-A	Method for reducing C = C double bond of nitroolefin with high selectivity	20210222
CN-112645826-A	Preparation method of ethynylaniline	20201221
CN-111302962-A	Rapid method for reducing nitro in aliphatic nitro compound into amino	20200319
EP-3879265-A1	Method for simultaneously determining nitrogen and oxygen isotopic composition of natural nitrate and nitrogen and oxygen isotopic composition of natural nitrite	20191206
WO-2021109336-A1	Method for simultaneously determining nitrogen and oxygen isotopic composition of natural nitrate and nitrogen and oxygen isotopic composition of natural nitrite	20191206

PMID	Publication Date	Title	Journal
22998013	20121024	Impact of different distribution scenarios and recommended storage conditions on flavor related quality attributes in ripening fresh tomatoes	Journal of agricultural and food chemistry
21077945	20111201	Cardiovascular effects of 1-nitro-2-phenylethane, the main constituent of the essential oil of Aniba canelilla, in spontaneously hypertensive rats	Fundamental & clinical pharmacology
21589437	20101113	trans-2-(2-Nitro-1-phenyl-eth-yl)cyclo-hexa-none	Acta crystallographica. Section E, Structure reports online
20406629	20100725	1-Nitro-2-phenylethane, the main constituent of the essential oil of Aniba canelilla, elicits a vago-vagal bradycardiac and depressor reflex in normotensive rats	European journal of pharmacology
21235188	20100101	Experimental study of photooxidation products of ethylbenzene	Journal of environmental sciences (China)

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	125
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	151.063328530
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	151.063328530
Rotatable Bond Count:	2
Topological Polar Surface Area:	45.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.1