2,6-Dimethylbenzoic acid - ≥98% , CAS No.632-46-2

CAS: 632-46-2 Cat. No.: D123771 Formula: C₉H₁₀O₂ Peso molecolare: 150.17 Beilstein Registry Number: 1863791 Numero EC: 211-177-0

QUALITÀ & PUREZZA ≥98%

Synonyms

EINECS 211-177-0 | 2,6-dimethyl benzoic acid | 2,6-Dimethylbenzoicacid | 2,6-Dimethylbenzoic acid, 97% | Z1203161913 | 4,4-Diamino-3,3-dimethyldiphenylmethane | m-Xylene-2-carboxylic Acid | SCHEMBL355272 | FT-0602126 | AM20060089 | FS-1055 | Q27133473 | 2

Storage

Room temperature

Shipped In

Normal

Panoramica

Crystal structure of 2,6-dimethylbenzoic acid was studied by three-dimensional X-ray methods.

Specifiche

Sinonimi

EINECS 211-177-0 | 2,6-dimethyl benzoic acid | 2,6-Dimethylbenzoicacid | 2,6-Dimethylbenzoic acid, 97% | Z1203161913 | 4,4-Diamino-3,3-dimethyldiphenylmethane | m-Xylene-2-carboxylic Acid | SCHEMBL355272 | FT-0602126 | AM20060089 | FS-1055 | Q27133473 | 2

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥98%

Nomi e identificatori

Pubchem Sid

488181669

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488181669

Sorrisi canonici

CC1=C(C(=CC=C1)C)C(=O)O

IUPAC Name

2,6-dimethylbenzoic acid

InChIKey

HCBHQDKBSKYGCK-UHFFFAOYSA-N

INCHI

1S/C9H10O2/c1-6-4-3-5-7(2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)

Isomeri SMILES

CC1=C(C(=CC=C1)C)C(=O)O

WGK Germania

3

RTECS

DG8734010

Peso molecolare

150.17

Beilstein

1863791

Reaxy-Rn

1863791

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1863791&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acids
• Alternative Parents: m-Xylenes Benzoyl derivatives Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoic acid - M-xylene - Xylene - Benzoyl - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.
• External Descriptors: dimethylbenzoic acid

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

Proprietà chimiche e fisiche

• Punto di ebollizione (°C): 160°C/17mmHg
• Punto di fusione (°C): 115.0-117.0°C
• Peso molecolare: 150.170 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 150.068 Da
• Monoisotopic Mass: 150.068 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 144.000
• 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