3-Chlorophenylacetic acid - ≥98% , CAS No.1878-65-5

CAS: 1878-65-5 Cat. No.: C106487 Formula: C₈H₇ClO₂ Peso molecolare: 170.59 Beilstein Registry Number: 2045103 Numero EC: 217-520-0

QUALITÀ & PUREZZA ≥98%

Synonyms

EINECS 217-520-0 | 3-Chlorophenylacetic acid, 98% | Benzeneacetic acid, 3-chloro- | DTXSID5075151 | AB00363 | m-Chlorophenylacetic acid | AC-3240 | Q63395571 | BENZENEACETIC ACID, M-CHLORO- | AC-509/25001994 | Z285184608 | 3-CHLOROPHENYLACETIC ACID | 3-ch

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifiche

Sinonimi

EINECS 217-520-0 | 3-Chlorophenylacetic acid, 98% | Benzeneacetic acid, 3-chloro- | DTXSID5075151 | AB00363 | m-Chlorophenylacetic acid | AC-3240 | Q63395571 | BENZENEACETIC ACID, M-CHLORO- | AC-509/25001994 | Z285184608 | 3-CHLOROPHENYLACETIC ACID | 3-ch

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Store at 2-8°C

Spedito in

Wet ice

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Purezza

≥98%

Nomi e identificatori

Pubchem Sid

504752716

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504752716

Sorrisi canonici

C1=CC(=CC(=C1)Cl)CC(=O)O

IUPAC Name

2-(3-chlorophenyl)acetic acid

InChIKey

WFPMUFXQDKMVCO-UHFFFAOYSA-N

INCHI

1S/C8H7ClO2/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4H,5H2,(H,10,11)

Isomeri SMILES

C1=CC(=CC(=C1)Cl)CC(=O)O

WGK Germania

3

Peso molecolare

170.59

Beilstein

2045103

Reaxy-Rn

2045103

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2045103&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorobenzenes
• Alternative Parents: Aryl chlorides Monocarboxylic acids and derivatives Carboxylic acids Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Chlorobenzene - Aryl halide - Aryl chloride - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Carbonyl group - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene moiety.
• 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

Obiettivi associati (umani)

CA2 Tclin Carbonic anhydrase II (17698 Activities)

Discover Target: CA2

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

CA1 Tclin Carbonic anhydrase I (13240 Activities)

Discover Target: CA1

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

CA5B Tclin Carbonic anhydrase VB (957 Activities)

Discover Target: CA5B

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

CA5A Tclin Carbonic anhydrase VA (1168 Activities)

Discover Target: CA5A

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Punto di fusione (°C): 76-79°C
• Peso molecolare: 170.590 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 170.013 Da
• Monoisotopic Mass: 170.013 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 147.000
• 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