2-(4-Chlorophenyl)-2-Methylpropionic acid - ≥97% , CAS No.6258-30-6

CAS: 6258-30-6 Cat. No.: C420046 분자식: C₁₀H₁₁ClO₂ 분자량: 198.64 EC 번호: 228-392-0

등급 & 순도 ≥97%

Synonyms

6258-30-6|2-(4-Chlorophenyl)-2-methylpropanoic acid|4-Chloro-alpha,alpha-dimethylphenylacetic acid|2-(4-Chlorophenyl)-2-methylpropionic acid|MFCD00044814|2-(p-Chlorophenyl)-2-methylpropionic acid|4-CHLORO-a,a-DImethylpHENYLACETIC ACID|4-Chloro-.alpha.,.al

Storage

Room temperature

사양

동의어

6258-30-6 | 2-(4-Chlorophenyl)-2-methylpropanoic acid | 4-Chloro-alpha,alpha-dimethylphenylacetic acid | 2-(4-Chlorophenyl)-2-methylpropionic acid | MFCD00044814 | 2-(p-Chlorophenyl)-2-methylpropionic acid | 4-CHLORO-a,a-DImethylpHENYLACETIC ACID | 4-Chloro-.alpha.,.al

사양 및 순도

≥97%

보관 조건

Room temperature

순수함

≥97%

이름과 식별자

Pubchem Sid

488185851

정식 스마일

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

IUPAC Name

2-(4-chlorophenyl)-2-methylpropanoic acid

InChIKey

SSFDAZXGUKDEAH-UHFFFAOYSA-N

INCHI

1S/C10H11ClO2/c1-10(2,9(12)13)7-3-5-8(11)6-4-7/h3-6H,1-2H3,(H,12,13)

이성체 SMILES

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

분자량

198.64

Reaxy-Rn

2094056

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2094056&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Phenylpropanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanes
• Alternative Parents: Chlorobenzenes Aryl chlorides Monocarboxylic acids and derivatives Carboxylic acids Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylpropane - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Organic oxide - Organohalogen compound - Organochloride - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane 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

화학 및 물리적 특성

• 녹는점(°C): 124-129°C
• 분자량: 198.640 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 198.045 Da
• Monoisotopic Mass: 198.045 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 193.000
• 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

자주 묻는 질문

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 6258-30-6, the molecular formula is C10H11ClO2, and the molecular weight is 198.64 g/mol. InChIKey SSFDAZXGUKDEAH-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.