2-(2-Chlorophenyl)propanoic acid - ≥98% , CAS No.2184-85-2

CAS: 2184-85-2 Cat. No.: C192076 분자식: C₉H₉ClO₂ 분자량: 184.62 EC 번호: 676-153-8

등급 & 순도 ≥98%

Synonyms

2-(2-chlorophenyl)propionic acid | 2-(2-Chloro-phenyl)-propionic acid | 2-(2-chlorophenyl)-propionic acid | DNBIDYXUQOSGDT-UHFFFAOYSA-N | 2-(2-chlorophenyl)propanoic acid | DTXSID60505208 | 2-(2-chlorophenyl)propanoicacid | AKOS011681885 | SCHEMBL663906 |

Storage

Room temperature

Shipped In

Normal

사양

동의어

2-(2-chlorophenyl)propionic acid | 2-(2-Chloro-phenyl)-propionic acid | 2-(2-chlorophenyl)-propionic acid | DNBIDYXUQOSGDT-UHFFFAOYSA-N | 2-(2-chlorophenyl)propanoic acid | DTXSID60505208 | 2-(2-chlorophenyl)propanoicacid | AKOS011681885 | SCHEMBL663906 |

사양 및 순도

≥98%

보관 조건

Room temperature

배송

Normal

순수함

≥98%

이름과 식별자

Pubchem Sid

504767184

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504767184

정식 스마일

CC(C1=CC=CC=C1Cl)C(=O)O

IUPAC Name

2-(2-chlorophenyl)propanoic acid

InChIKey

DNBIDYXUQOSGDT-UHFFFAOYSA-N

INCHI

1S/C9H9ClO2/c1-6(9(11)12)7-4-2-3-5-8(7)10/h2-6H,1H3,(H,11,12)

이성체 SMILES

CC(C1=CC=CC=C1Cl)C(=O)O

분자량

184.62

Reaxy-Rn

2093935

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2093935&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • 분류 Phenylpropanoic acids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 분류: Phenylpropanoic acids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanoic acids
• Alternative Parents: Chlorobenzenes Aryl chlorides Monocarboxylic acids and derivatives Carboxylic acids Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 2-phenylpropanoic-acid - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organooxygen compound - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organochloride - Organic oxide - Organohalogen compound - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
• 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

• 분자량: 184.620 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 184.029 Da
• Monoisotopic Mass: 184.029 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 170.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1