4-Bromophenylacetonitrile - ≥99% , CAS No.16532-79-9

CAS: 16532-79-9 Cat. No.: B100849 분자식: C₈H₆BrN 분자량: 196.04 Beilstein Registry Number: 9451 EC 번호: 240-602-2

등급 & 순도 ≥99%

Synonyms

WLN: NC1R DE | 2-(4-bromo phenyl) acetonitrile | 4-Bromophenylacetonitrile | 4-bromo-phenyl-acetonitrile | 4-bromophenyl-acetonitrile | AM-879/41567861 | EINECS 240-602-2 | A920103 | Benzeneacetonitrile, 4-bromo- | 4-Bromophenylacetonitrile, 98% | (4-brom

Storage

Room temperature

Shipped In

Normal

개요

4-Bromophenylacetonitrile undergoes reduction using 1,1,3,3-tetramethyldisiloxane activated by a non-toxic titanium(IV) isopropoxide to yield 4-bromophenylethylamine
4-Bromophenylacetonitrile has been used in the synthesis of : ? new fluorene-based alternating polymers ? light-emitting copolymer, poly(N 4,N 4-bis-(4-phenyl)-N 4,N 4′-bis-[4-(2-ethylhexyloxy)phenyl]-biphenyl-4,4′-diamine-co-1,2-bis(4′-phenyl)-1-(9′′,9′′-dihexyl-3-fluorenyl)ethane) using a Yamamoto coupling reaction ? N-methyl-3,4-bis(4-(N-(1-naphthyl)phenylamino)phenyl)maleimide, a novel non-doped red organic light-emitting diode (OLED) material

사양

동의어

WLN: NC1R DE | 2-(4-bromo phenyl) acetonitrile | 4-Bromophenylacetonitrile | 4-bromo-phenyl-acetonitrile | 4-bromophenyl-acetonitrile | AM-879/41567861 | EINECS 240-602-2 | A920103 | Benzeneacetonitrile, 4-bromo- | 4-Bromophenylacetonitrile, 98% | (4-brom

사양 및 순도

≥99%

보관 조건

Room temperature

배송

Normal

순수함

≥99%

이름과 식별자

Pubchem Sid

488183065

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488183065

정식 스마일

C1=CC(=CC=C1CC#N)Br

IUPAC Name

2-(4-bromophenyl)acetonitrile

InChIKey

MFHFWRBXPQDZSA-UHFFFAOYSA-N

INCHI

1S/C8H6BrN/c9-8-3-1-7(2-4-8)5-6-10/h1-4H,5H2

이성체 SMILES

C1=CC(=CC=C1CC#N)Br

WGK 독일

3

RTECS

AL8090000

UN 번호

1694(liquid)3449(solid)

포장 그룹

I

분자량

196.04

Beilstein

9451

Reaxy-Rn

1861069

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1861069&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass Benzyl cyanides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Benzyl cyanides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyl cyanides
• Alternative Parents: Bromobenzenes Aryl bromides Nitriles Organopnictogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzyl-cyanide - Halobenzene - Bromobenzene - Aryl halide - Aryl bromide - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organobromide - Organohalogen compound - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as benzyl cyanides. These are organic compounds containing an acetonitrile with one hydrogen replaced by a phenyl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

화학 및 물리적 특성

• 발화점(°F): 235.4 °F
• 발화점(°C): 152℃
• 끓는점(°C): 118°C/3mmHg
• 녹는점(°C): 47-49°C
• 분자량: 196.040 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 194.968 Da
• Monoisotopic Mass: 194.968 Da
• Topological Polar Surface Area: 23.800 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 139.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1