3,5-Dimethylbenzoic Acid - ≥99%(T) , CAS No.499-06-9

CAS: 499-06-9 Cat. No.: D154629 Summenformel: C₉H₁₀O₂ Molekulargewicht: 150.18 EG-Nummer: 207-876-5

GRADE & PURITY ≥99%(T)

Synonyms

3,5 Dimethylbenzoic acid | STL164368 | 3,5-Dimethylbenzoic-d9Acid | Benzoic acid, 3,5-dimethyl- | UNII-ED8AV34N0Y | FS-2204 | InChI=1/C9H10O2/c1-6-3-7(2)5-8(4-6)9(10)11/h3-5H,1-2H3,(H,10,11 | 3,5-Dimethylbenzoic acid, 99% | EINECS 207-876-5 | MFCD00002525

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

3,5 Dimethylbenzoic acid | STL164368 | 3,5-Dimethylbenzoic-d9Acid | Benzoic acid, 3,5-dimethyl- | UNII-ED8AV34N0Y | FS-2204 | InChI=1/C9H10O2/c1-6-3-7(2)5-8(4-6)9(10)11/h3-5H,1-2H3,(H,10,11 | 3,5-Dimethylbenzoic acid, 99% | EINECS 207-876-5 | MFCD00002525

Spezifikationen & Reinheit

≥99%(T)

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥99%(T)

Namen und Kennungen

Pubchem Sid

488181121

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488181121

Kanonisches Lächeln

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

IUPAC Name

3,5-dimethylbenzoic acid

InChIKey

UMVOQQDNEYOJOK-UHFFFAOYSA-N

INCHI

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

Isomere SMILES

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

WGK Deutschland

3

RTECS

DG8734030

Molekulargewicht

150.18

Reaxy-Rn

1072182

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1072182&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: 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
• Beschreibung: 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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Soluble in methanol. (1 g/10 mL). Slightly soluble in water.
• Schmelzpunkt (°C): 168-172°C
• Molekulargewicht: 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