4-Bromobenzonitrile - CAS 623-00-7

Catalog:	BB031514
Product Name:	4-Bromobenzonitrile
CAS:	623-00-7
Synonyms:	4-bromobenzonitrile

Technical Data

Safety and Hazards

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Computed Properties

IUPAC Name:	4-bromobenzonitrile
Description:	4-Bromobenzonitrile (CAS# 623-00-7) is classified as organic nitriles, which are commonly use solvents and are reacted further for various applications such as manufacture of polymers and intermediates for pharmaceuticals and other organic chemicals.
Molecular Weight:	182.02
Molecular Formula:	C7H4BrN
Canonical SMILES:	C1=CC(=CC=C1C#N)Br
InChI:	InChI=1S/C7H4BrN/c8-7-3-1-6(5-9)2-4-7/h1-4H
InChI Key:	HQSCPPCMBMFJJN-UHFFFAOYSA-N
Boiling Point:	235-237 ℃
Density:	1.562 g/cm³
Appearance:	White crystal
MDL:	MFCD00001811
LogP:	2.32078

Publication Number	Title	Priority Date
CN-113512010-A	Photosensitizer with AIE characteristic and capable of overcoming hypoxia, and preparation method and application thereof	20210720
CN-113354619-A	Compound for targeted ubiquitination degradation of tyrosinase and preparation method and application thereof	20210624
CN-113461660-A	2,4, 6-trisubstituted-1, 3, 5-s-triazine compound, preparation and application thereof	20210611
CN-113307727-A	Piezochromic tetraphenyl vinyl compound and preparation method and application thereof	20210526
CN-113248426-A	Heterocyclic triarylamine compound and organic photoelectric device containing same	20210407

PMID	Publication Date	Title	Journal
22606086	20120401	3',4'-Dimeth-oxy-biphenyl-4-carbonitrile	Acta crystallographica. Section E, Structure reports online
19717162	20091002	Fluorogenic derivatization of aryl halides based on the formation of biphenyl by Suzuki coupling reaction with phenylboronic acid	Journal of chromatography. A
21583187	20090520	4-Bromo-thio-benzamide	Acta crystallographica. Section E, Structure reports online
18715825	20090101	Scaled quantum chemical studies on the vibrational spectra of 4-bromo benzonitrile	Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
21202419	20080430	1,2-Bis[5-(4-cyano-phen-yl)-2-methyl-3-thien-yl]-3,3,4,4,5,5-hexa-fluoro-cyclo-pent-1-ene: a photochromic diaryl-ethene compound	Acta crystallographica. Section E, Structure reports online

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Related Functional Groups

Nitrogen Compounds

[51355-91-0]
1-(Chloromethyl)-3,5-dimethyl-4-nitro-1H-pyrazole
[102388-00-1]
1-(Chloromethyl)-3-nitro-1H-pyrazole
[1281984-38-0]
1-Cyclopentyl-3,5-dinitro-1H-pyrazole
[865774-78-3]
2-(6,8-difluoro-1,2,3,4-tetrahydro-naphthalen-2-ylamino)-pentanoic acid methyl ester
[1170836-29-9]
3-(1',3'-Dimethyl-5-(trifluoromethyl)-1'H,2H-[3,4'-bipyrazol]-2-yl)propanenitrile
[5724-76-5]
3-(2,5-Dioxopyrrolidin-1-yl)propionic acid

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GHS Hazard Statement:	H301 (94.44%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P273, P280, P301+P310, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	127
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	180.95271
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	180.95271
Rotatable Bond Count:	0
Topological Polar Surface Area:	23.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.6