4-Formylbenzonitrile - ≥98% , CAS No.105-07-7

CAS: 105-07-7 Cat. No.: F100751 Formula: C₈H₅NO Molecular Weight: 131.13 Beilstein Registry Number: 606473 EC Number: 203-267-3

GRADE & PURITY ≥98%

Synonyms

STR00719 | 4-Formylbenzonitrile | 4-FormYl-Benzonitrile | p-Cyanobenzaldehyde | AKOS000119506 | STK501695 | NSC5091 | NSC-5091 | UNII-DWH62Y9TCA | MFCD00003376 | 4-methanoylbenzenecarbonitrile | Benzaldehyde, p-cyano- | W-108795 | p-cyano benzaldehyde | C

Storage

Room temperature,Argon charged

Shipped In

Normal

Overview

It can be used in the synthesis of various boron-dipyrromethenes (BODIPY), porphyrins, corroles and other related macrocycles.

Specifications

Synonyms

STR00719 | 4-Formylbenzonitrile | 4-FormYl-Benzonitrile | p-Cyanobenzaldehyde | AKOS000119506 | STK501695 | NSC5091 | NSC-5091 | UNII-DWH62Y9TCA | MFCD00003376 | 4-methanoylbenzenecarbonitrile | Benzaldehyde, p-cyano- | W-108795 | p-cyano benzaldehyde | C

Specifications & Purity

≥98%

Storage

Room temperature,Argon charged

Shipped In

Normal

Purity

≥98%

Names and Identifiers

Pubchem Sid

504754022

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504754022

Canonical Smiles

C1=CC(=CC=C1C=O)C#N

IUPAC Name

4-formylbenzonitrile

InChIKey

WZWIQYMTQZCSKI-UHFFFAOYSA-N

INCHI

1S/C8H5NO/c9-5-7-1-3-8(6-10)4-2-7/h1-4,6H

Isomeric SMILES

C1=CC(=CC=C1C=O)C#N

WGK Germany

3

RTECS

CU5250000

Molecular Weight

131.13

Beilstein

606473

Reaxy-Rn

606473

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=606473&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoyl derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoyl derivatives
• Alternative Parents: Benzonitriles Benzaldehydes Nitriles Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoyl - Benzonitrile - Benzaldehyde - Aryl-aldehyde - Nitrile - Carbonitrile - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aldehyde - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).
• 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

Associated Targets(Human)

SLC6A1 Tclin GABA transporter 1 (308 Activities)

Discover Target: SLC6A1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: It is soluble in water, ethanol, ether and chloroform.
• Sensitivity: Air sensitive.
• Boil Point(°C): 133°C/12mmHg
• Melt Point(°C): 100-102°C
• Molecular Weight: 131.130 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 131.037 Da
• Monoisotopic Mass: 131.037 Da
• Topological Polar Surface Area: 40.900 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 159.000
• 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