3-Bromoadamantane-1-acetic acid

Base Information

• Chemical Name: 3-Bromoadamantane-1-acetic acid
• CAS No.: 17768-34-2
• Molecular Formula: C12H17 Br O2
• Molecular Weight: 273.17
• European Community (EC) Number: 622-668-8
• Mol file: 17768-34-2.mol

Synonyms:3-Bromoadamantane-1-acetic acid;SCHEMBL6941126;AKOS040767338;3-Bromoadamantane-1-acetic acid, 97%;2-[rac-(5R,7R)-3-bromo-1-adamantyl]acetic acid;J-011309;(3-Bromo-1-adamantyl)acetic acid, 3-Bromotricyclo[3.3.1.13,7]decane-1-acetic acid

Chemical Property of 3-Bromoadamantane-1-acetic acid

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 194-200 °C
• Boiling Point: 373.3°Cat760mmHg
• PKA: 4.72±0.10(Predicted)
• Flash Point: 179.6°C
• PSA: 37.30000
• Density: 1.556g/cm³
• LogP: 3.19500
• XLogP3: 3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 272.04119
• Heavy Atom Count: 15
• Complexity: 299

Purity/Quality:

98%min ^*data from raw suppliers

3-Bromoadamantane-1-acetic acid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36
• Safety Statements: 26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C2CC3(CC1CC(C2)(C3)Br)CC(=O)O
• Isomeric SMILES: C1[C@@H]2CC3(C[C@H]1CC(C2)(C3)Br)CC(=O)O

Technology Process of 3-Bromoadamantane-1-acetic acid

There total 3 articles about 3-Bromoadamantane-1-acetic acid which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 94.0%

(adamant-1-yl)-acetic acid (4942-47-6) → (3-bromo-1-adamantyl)acetic acid (17768-34-2)

Guidance literature:

With water; bromine; for 1.5h; Heating;

Reference yield:

1-Adamantyl bromide (768-90-1) → (3-bromo-1-adamantyl)acetic acid (17768-34-2)

Guidance literature:

Multi-step reaction with 2 steps

1: H₂SO₄, BF₃

2: Br₂

With sulfuric acid; boron trifluoride; bromine;

Reference yield:

1-adamanthanol (768-95-6) → (3-bromo-1-adamantyl)acetic acid (17768-34-2)

Guidance literature:

Multi-step reaction with 2 steps

1: H₂SO₄, BF₃

2: Br₂

With sulfuric acid; boron trifluoride; bromine;

upstream raw materials:

(adamant-1-yl)-acetic acid

1-Adamantyl bromide

1-adamanthanol

Downstream raw materials:

1,3-adamantane diacetic acid

2-(3-hydroxyadamantan-1-yl)acetic acid

dimethyl adamantane-1,3-diyldiacetate

[3-(4-bromophenyl)-1-adamantyl]acetic acid

Refernces

• 1、 Baklan, V. F.,Khil'chevskii, A. N.,Sologub, L. S.,Kukhar, V. P.. "FUNCTIONALIZATION OF CARBOXYLIC ACIDS OF THE ADAMANTANE AND BICYCLONONANE SERIES IN LIQUID BROMINE". . p. 1680 - 1683. Retrieved 2007/10/02.