2,5-Dimethoxybenzaldehyde - ≥98% , CAS No.93-02-7

CAS: 93-02-7 Cat. No.: D111319 Molecular Weight: 166.17 Beilstein Registry Number: 509301 EC Number: 202-211-5

GRADE & PURITY ≥98%

Synonyms

BCP05725 | InChI=1/C9H10O3/c1-11-8-3-4-9(12-2)7(5-8)6-10/h3-6H,1-2H | NSC 6315 | CAS-93-02-7 | 2,5-Dimethoxybenzaldehyde, Vetec(TM) reagent grade, 98% | EINECS 202-211-5 | 2.5-dimethoxybenzaldehyde | D1111 | F2190-0615 | A844424 | AKOS000118971 | FT-06103

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

Application

2,5-Dimethoxybenzaldehyde is used in the preparation of 2,5-dimethoxyphenethylamine, which is utilized to prepare psychoactive drugs such as 2,5-dimethoxy-4-bromophenethylamine, 2,5-dimethoxy-4-iodophenethylamine and 4-Chloro-2,5-dimethoxy-phenethylamine. It acts as an intermediate in organic synthesis

Specifications

Synonyms

BCP05725 | InChI=1/C9H10O3/c1-11-8-3-4-9(12-2)7(5-8)6-10/h3-6H, 1-2H | NSC 6315 | CAS-93-02-7 | 2, 5-Dimethoxybenzaldehyde, Vetec(TM) reagent grade, 98% | EINECS 202-211-5 | 2.5-dimethoxybenzaldehyde | D1111 | F2190-0615 | A844424 | AKOS000118971 | FT-06103

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC1=CC(=C(C=C1)OC)C=O
• IUPAC Name: 2,5-dimethoxybenzaldehyde
• InChIKey: AFUKNJHPZAVHGQ-UHFFFAOYSA-N
• INCHI: 1S/C9H10O3/c1-11-8-3-4-9(12-2)7(5-8)6-10/h3-6H,1-2H3
• Isomeric SMILES: COC1=CC(=C(C=C1)OC)C=O
• WGK Germany: 2
• RTECS: CU5740500
• Molecular Weight: 166.17
• Beilstein: 509301
• Reaxy-Rn: 509301
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=509301&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Methoxybenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Methoxybenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Dimethoxybenzenes
• Alternative Parents: Phenoxy compounds Benzoyl derivatives Benzaldehydes Anisoles Alkyl aryl ethers Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Dimethoxybenzene - P-dimethoxybenzene - Anisole - Benzaldehyde - Benzoyl - Phenol ether - Phenoxy compound - Aryl-aldehyde - Alkyl aryl ether - Ether - Organooxygen compound - Aldehyde - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
• 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

Chemical and Physical Properties

• Sensitivity: Air sensitive.
• Flash Point(°F): 235.4 °F
• Flash Point(°C): >110°C
• Boil Point(°C): 146°C/10mmHg
• Melt Point(°C): 45-50°C
• Molecular Weight: 166.170 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 166.063 Da
• Monoisotopic Mass: 166.063 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 12
• 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

References

1. Suxin Zhou, Yixin Kuang, Yueru Shi, Yalan Hu, Luyi Chen, Juan Zheng, Gangfeng Ouyang.  (2022)  Modulated covalent organic frameworks with higher specific surface area for the ultrasensitive detection of polybrominated biphenyls.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2022.139743]