3-Chromanecarboxylic acid

Base Information

• Chemical Name: 3-Chromanecarboxylic acid
• CAS No.: 115822-57-6
• Molecular Formula: C10H10 O3
• Molecular Weight: 178.188
• Hs Code.: 2932999099
• European Community (EC) Number: 802-346-5
• DSSTox Substance ID: DTXSID20383680
• Mol file: 115822-57-6.mol

Synonyms:115822-57-6;Chroman-3-carboxylic acid;3-Chromanecarboxylic acid;chromane-3-carboxylic acid;3,4-dihydro-2H-chromene-3-carboxylic acid;3,4-dihydro-2H-1-benzopyran-3-carboxylic acid;3,4-DIHYDRO-2H-BENZOPYRAN-3-CARBOXYLIC ACID;2H-1-BENZOPYRAN-3-CARBOXYLIC ACID, 3,4-DIHYDRO-;SDCCGMLS-0066062.P001;Chroman-3-carboxylicacid;SCHEMBL1519231;AMY7825;DTXSID20383680;UGAGZMGJJFSKQM-UHFFFAOYSA-N;HMS1789G05;BCP29984;MFCD03783554;STL372920;3-Chromanecarboxylic acid, AldrichCPR;AKOS001109888;AKOS016042331;AB15875;AB56516;AB56534;(3R)-CHROMANE-3-CARBOXYLIC ACID;AC-29679;CS-0075942;FT-0615538;EN300-15044;A803489;3,4-Dihydro-2H-benzopyran-3-carboxylic acid, 97%;W-200889;F2147-1735;3,4-dihydro-2h-chromene-3-carboxylic Acid

Chemical Property of 3-Chromanecarboxylic acid

Chemical Property:

• Vapor Pressure: 1.09E-05mmHg at 25°C
• Melting Point: 117℃
• Boiling Point: 356.1°Cat760mmHg
• PKA: 4.18±0.20(Predicted)
• Flash Point: 146.9°C
• PSA: 46.53000
• Density: 1.276g/cm³
• LogP: 1.32230
• Storage Temp.: 2-8°C
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 178.062994177
• Heavy Atom Count: 13
• Complexity: 202

Purity/Quality:

97% ^*data from raw suppliers

Indazol-1-yl-acetic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R36/37/38:Irritating to eyes, respiratory system and skin.
• Hazard Codes: Xn
• Statements: 22-36/37/38-52-51-36
• Safety Statements: 26-36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C(COC2=CC=CC=C21)C(=O)O

Technology Process of 3-Chromanecarboxylic acid

There total 7 articles about 3-Chromanecarboxylic 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: 90.0%

2H-chromene-3-carboxylic acid (22649-28-1) → 3,4-dihydro-2H-1-benzopyran-3-carboxylic acid (115822-57-6)

Guidance literature:

With hydrogen; palladium on activated charcoal; In ethanol; for 2h; Ambient temperature;

DOI:10.1016/0223-5234(87)90294-7

Reference yield: 5.0%

2H-chromene-3-carbaldehyde (51593-69-2) → 2H-chromene-3-carboxylic acid (22649-28-1) + 3,4-dihydro-2H-1-benzopyran-3-carboxylic acid (115822-57-6)

Guidance literature:

With aldehyde dehydrogenase from E_.coli; ene-reductase from Gluconobacter oxydans; NADH; In aq. phosphate buffer; at 30 ℃; for 5h; pH=7; Enzymatic reaction;

DOI:10.1039/c4ob02282c

Reference yield: 5.0%

2H-chromene-3-carbaldehyde (51593-69-2) → 2H-chromene-3-carboxylic acid (22649-28-1) + chromane-3-carbaldehyde (944903-95-1) + 3,4-dihydro-2H-1-benzopyran-3-carboxylic acid (115822-57-6)

Guidance literature:

With aldehyde dehydrogenase from E_.coli; ene-reductase from Saccharomyces cerevisiae; NADH; In aq. phosphate buffer; at 30 ℃; for 5h; pH=7; Enzymatic reaction;

DOI:10.1039/c4ob02282c

upstream raw materials:

2H-chromene-3-carboxylic acid

2H-chromene-3-carbonitrile

salicylaldehyde

chromane-3-carbaldehyde

Downstream raw materials:

C₁₆H₁₅BrN₂O₂

N-[5-(4-isopropylbenzyl)-1,3-thiazol-2-yl]chromane-3-carboxamide

N-[5-(4-ethylbenzyl)-1,3-thiazol-2-yl]chromane-3-carboxamide

N-{5-[2-chloro-5-(trifluoromethyl)benzyl]-1,3-thiazol-2-yl}chromane-3-carboxamide