Cas no 104102-92-3 (Benzenemethanol, 3-nitro-4-(phenylmethoxy)-)

Benzenemethanol, 3-nitro-4-(phenylmethoxy)-, is a nitro-substituted aromatic compound featuring both a benzyl alcohol and a benzyl ether functional group. This structure makes it a versatile intermediate in organic synthesis, particularly for the preparation of pharmaceuticals, agrochemicals, and specialty chemicals. The presence of the nitro group enhances reactivity in electrophilic and nucleophilic substitution reactions, while the benzyl ether moiety offers protective group utility. Its well-defined molecular architecture ensures consistent performance in multi-step synthetic pathways. The compound is typically handled under controlled conditions due to its sensitivity to light and moisture. Proper storage and handling are essential to maintain stability and purity for laboratory and industrial applications.
Benzenemethanol, 3-nitro-4-(phenylmethoxy)- structure
104102-92-3 structure
Product Name:Benzenemethanol, 3-nitro-4-(phenylmethoxy)-
CAS No:104102-92-3
MF:C14H13NO4
MW:259.257323980331
CID:1141064
PubChem ID:13629301
Update Time:2025-05-25

Benzenemethanol, 3-nitro-4-(phenylmethoxy)- Chemical and Physical Properties

Names and Identifiers

    • Benzenemethanol, 3-nitro-4-(phenylmethoxy)-
    • (3-nitro-4-phenylmethoxyphenyl)methanol
    • OSTBLDHANBUNQO-UHFFFAOYSA-N
    • SCHEMBL4126272
    • AKOS009250463
    • (4-Benzyloxy-3-nitro-phenyl)-methanol
    • 4-benzyloxy-3-nitrobenzyl alcohol
    • F80204
    • CS-0117725
    • (4-(benzyloxy)-3-nitrophenyl)methanol
    • DTXSID90545430
    • DB-160752
    • 104102-92-3
    • [4-(Benzyloxy)-3-nitrophenyl]methanol
    • Inchi: 1S/C14H13NO4/c16-9-12-6-7-14(13(8-12)15(17)18)19-10-11-4-2-1-3-5-11/h1-8,16H,9-10H2
    • InChI Key: OSTBLDHANBUNQO-UHFFFAOYSA-N
    • SMILES: O(CC1C=CC=CC=1)C1C=CC(CO)=CC=1[N+](=O)[O-]

Computed Properties

  • Exact Mass: 259.08449
  • Monoisotopic Mass: 259.08445790g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 19
  • Rotatable Bond Count: 4
  • Complexity: 286
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 2.3
  • Topological Polar Surface Area: 75.3?2

Experimental Properties

  • PSA: 72.6

Benzenemethanol, 3-nitro-4-(phenylmethoxy)- Pricemore >>

Related Categories No. Product Name Cas No. Purity Specification Price update time Inquiry
SHANG HAI HAO HONG Biomedical Technology Co., Ltd.
1188365-1g
(4-(Benzyloxy)-3-nitrophenyl)methanol
104102-92-3 98%
1g
¥3022 2023-04-17

Additional information on Benzenemethanol, 3-nitro-4-(phenylmethoxy)-

Benzenemethanol, 3-nitro-4-(phenylmethoxy) - CAS No. 104102-92-3

Benzenemethanol, 3-nitro-4-(phenylmethoxy) is a complex organic compound with the CAS registry number 104102-92-3. This compound belongs to the class of aromatic alcohols and features a benzene ring substituted with a hydroxymethyl group, a nitro group, and a phenylmethoxy group. The structure of this molecule is intriguing due to the presence of multiple functional groups, which contribute to its unique chemical properties and potential applications in various fields such as pharmaceuticals, materials science, and organic synthesis.

The benzene ring serves as the central framework of this molecule. At the third position (meta), there is a nitro group (-NO?), which is an electron-withdrawing group. This substitution pattern significantly influences the electronic properties of the molecule, making it more reactive in certain chemical reactions. The fourth position (para) is occupied by a phenylmethoxy group (-OCH?C?H?), which introduces steric hindrance and adds complexity to the molecule's structure. Additionally, the hydroxymethyl group (-CH?OH) attached directly to the benzene ring at another position imparts hydrophilic characteristics to the compound.

Recent studies have highlighted the importance of Benzenemethanol, 3-nitro-4-(phenylmethoxy) in medicinal chemistry. Researchers have explored its potential as a lead compound for drug development due to its unique combination of functional groups. The nitro group is known for its ability to enhance bioavailability and pharmacokinetic properties in certain drug molecules. Meanwhile, the phenylmethoxy group can act as a bioisostere or serve as a site for further functionalization in drug design.

In terms of synthesis, this compound can be prepared through various routes depending on the starting materials and desired regioselectivity. One common approach involves nucleophilic aromatic substitution reactions where appropriate directing groups are strategically introduced or removed during the synthesis process. The presence of both electron-donating and electron-withdrawing groups on the benzene ring makes it challenging but also opens up possibilities for selective substitution reactions.

The hydroxymethyl group in this compound adds versatility to its reactivity. It can participate in hydrogen bonding interactions, making it suitable for applications in supramolecular chemistry or as a building block for more complex structures. Furthermore, oxidation of the hydroxymethyl group can yield carboxylic acids or other derivatives, expanding its utility in organic synthesis.

Recent advancements in computational chemistry have allowed researchers to model the electronic structure and reactivity of Benzenemethanol, 3-nitro-4-(phenylmethoxy) with unprecedented accuracy. These studies provide insights into how different substituents influence molecular interactions and reactivity at an atomic level. Such knowledge is invaluable for designing new molecules with specific properties tailored for particular applications.

In conclusion, Benzenemethanol, 3-nitro-4-(phenylmethoxy) (CAS No. 104102-92-3) is a multifaceted organic compound with significant potential in various scientific domains. Its unique structure and functional groups make it an attractive candidate for further research and development across industries ranging from pharmaceuticals to advanced materials science.

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