1-Ethynyl-4-nitrobenzene - CAS 937-31-5

Name: 1-Ethynyl-4-nitrobenzene
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB041052
Product Name:	1-Ethynyl-4-nitrobenzene
CAS:	937-31-5
Synonyms:	1-ethynyl-4-nitrobenzene

Technical Data

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Computed Properties

IUPAC Name:	1-ethynyl-4-nitrobenzene
Description:	1-Ethynyl-4-nitrobenzene (CAS# 937-31-5) is a compound useful in organic synthesis.
Molecular Weight:	147.13
Molecular Formula:	C8H5NO2
Canonical SMILES:	C#CC1=CC=C(C=C1)[N+](=O)[O-]
InChI:	InChI=1S/C8H5NO2/c1-2-7-3-5-8(6-4-7)9(10)11/h1,3-6H
InChI Key:	GAZZTEJDUGESGQ-UHFFFAOYSA-N
Boiling Point:	246.6 °C at 760 mmHg
Density:	1.22 g/cm³
Storage:	Keep in dark place, Sealed in dry, Room Temperature
MDL:	MFCD00024794
LogP:	2.09930

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Related Functional Groups

Alkynes

[627-41-8]C4H6O
Methyl propargyl ether
[1189377-77-2]C24H16N2
1,2-bis(4-(pyridin-4-yl)phenyl)ethyne
[2132-62-9]C16H14O2
1,2-Bis(4-methoxyphenyl)ethyne
[926-55-6]C6H8
2-Methyl-1-penten-3-yne
[609769-63-3]0
4-methyl-N-(2-phenylethynyl)-N-(phenylmethyl)-benzenesulfonamide
[2137577-63-8]C7H10O2S
4-Ethynyltetrahydro-2H-thiopyran 1,1-dioxide

Nitrogen Compounds

[89908-23-6]C23H22N2O5
2-Propenoic acid, 2-(3',3'-dimethyl-6-nitrospiro[2H-1-benzopyran-2,2'-[2H]indol]-1'(3'H)-yl)ethyl ester
[618-40-6]C7H10N2
1-Methyl-1-phenylhydrazine
[78056-67-4]C14H18N2
2-(1-Benzyl-4-piperidyl)acetonitrile
[2241982-86-3]C9H6ND3
3-(Phenyl-2-D)propanenitrile-2,2-D2
[351-28-0]C8H8FNO
3'-Fluoroacetanilide
[938001-63-9]C11H12ClN3
9-Chloro-1-methyl-5,6,7,8-tetrahydro-1H-pyrazolo[4,3-b]quinoline

GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P264, P280, P302+P352, P305+P351+P338, P321, P332+P313, P337+P313, and P362
Signal Word:	Warning

Publication Number	Title	Priority Date
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PMID	Publication Date	Title	Journal
20148231	20100227	Coordination networks constructed with the multinuclear silver-ethynide supramolecular synthon 4-nitrophenyl-C[triple bond]C subset Ag(n) (n = 3, 4, 5)	Dalton transactions (Cambridge, England : 2003)
17112266	20061127	Electronic modulation of hyperpolarizable (porphinato)zinc(II) chromophores featuring ethynylphenyl-, ethynylthiophenyl-, ethynylthiazolyl-, and ethynylbenzothiazolyl-based electron-donating and -accepting moieties	Inorganic chemistry
15907135	20050530	Synthesis, photophysics, and optical limiting of platinum(II) 4'-tolylterpyridyl arylacetylide complexes	Inorganic chemistry
15154812	20040531	Luminescent Ag i-Cu i heterometallic hexa-, octa-, and hexadecanuclear alkynyl complexes	Inorganic chemistry
15007812	20040305	Hexasubstituted donor-acceptor benzenes as nonlinear optically active molecules with multiple charge-transfer transitions	Chemistry (Weinheim an der Bergstrasse, Germany)

Complexity:	190
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	147.032028402
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	147.032028402
Rotatable Bond Count:	1
Topological Polar Surface Area:	45.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.3