2-(Diphenylphosphino)benzoic acid - ≥97% , CAS No.17261-28-8

CAS: 17261-28-8 Cat. No.: D102802 Molecular Weight: 306.3 EC Number: 241-293-7

GRADE & PURITY ≥97%

Synonyms

F10199 | Oprea1_749310 | SCHEMBL989596 | W-110451 | SY009857 | Oprea1_544637 | 2-(Diphenylphosphino)benzoic acid # | 2-(diphenylphosphanyl)benzoic acid | 2-diphenylphosphanylbenzoic acid | 2-Diphenylphosphanyl-benzoic acid | BCP18923 | EN300-225991 | UNII

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

F10199 | Oprea1_749310 | SCHEMBL989596 | W-110451 | SY009857 | Oprea1_544637 | 2-(Diphenylphosphino)benzoic acid # | 2-(diphenylphosphanyl)benzoic acid | 2-diphenylphosphanylbenzoic acid | 2-Diphenylphosphanyl-benzoic acid | BCP18923 | EN300-225991 | UNII

Specifications & Purity

≥97%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504755856
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755856
• Canonical Smiles: C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3C(=O)O
• IUPAC Name: 2-diphenylphosphanylbenzoic acid
• InChIKey: UYRPRYSDOVYCOU-UHFFFAOYSA-N
• INCHI: 1S/C19H15O2P/c20-19(21)17-13-7-8-14-18(17)22(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14H,(H,20,21)
• Isomeric SMILES: C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3C(=O)O
• WGK Germany: 3
• RTECS: DG9287500
• Molecular Weight: 306.3
• Reaxy-Rn: 2742666
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2742666&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylphosphines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylphosphines and derivatives
• Alternative Parents: Benzoic acids Benzoyl derivatives Organic phosphines and derivatives Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Triphenylphosphine - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Phenylphosphine - Phosphine - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxygen compound - Organooxygen compound - Organophosphorus compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylphosphines and derivatives. These are compounds containing a phenylphosphine, which consists of phosphine substituent bound to 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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Moisture sensitive.
• Melt Point(°C): 174-181°C
• Molecular Weight: 306.300 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 306.081 Da
• Monoisotopic Mass: 306.081 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 340.000
• 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

References

1. Xiuqin Dong, Chen Xin, Lingtao Wang, Hao Gong, Yifei Chen.  (2023)  The hydroformylation of 1-butene on phosphine modified 1Rh/MOF-5 prepared by different immobilization strategies.  Molecular Catalysis,      [PMID:] [10.1016/j.mcat.2023.112973]

2. Huawei Niu, Xintong Mi, Xinting Hua, Yuanyuan Zhang, Yaping Zhai, Fangyuan Qin, Yong Ye, Yufen Zhao.  (2021)  A bifunctional fluorescent probe based on “AND logic” for the simultaneous recognition of H2S/HNO and its bioimaging applications.  ANALYTICA CHIMICA ACTA,      [PMID:35057948] [10.1016/j.aca.2021.339341]

3. Yifei Chen, Yongru You, Chen Xin, Xiuqin Dong, Hao Gong.  (2024)  Rational design of ligand-immobilized Rh/IRMOFs catalysts for 1-butene hydroformylation with high regioselectivity.  Journal of Environmental Chemical Engineering,      [PMID:] [10.1016/j.jece.2024.114163]