1-Methyl-3-phenyl-1H-pyrazole-4-carboxylic acid

Base Information

• Chemical Name: 1-Methyl-3-phenyl-1H-pyrazole-4-carboxylic acid
• CAS No.: 105994-55-6
• Molecular Formula: C10H9 Br N2
• Molecular Weight: 237.099
• Hs Code.: 2933199090
• European Community (EC) Number: 863-293-1
• DSSTox Substance ID: DTXSID30546840
• Wikidata: Q82424763
• Mol file: 105994-55-6.mol

Synonyms:1-METHYL-3-PHENYL-1H-PYRAZOLE-4-CARBOXYLIC ACID;105994-56-7;1-METHYL-3-PHENYLPYRAZOLE-4-CARBOXYLIC ACID;MFCD05664673;1H-Pyrazole-4-carboxylic acid, 1-methyl-3-phenyl-;SCHEMBL11362364;DTXSID30546840;TQP1144;AKOS009307684;AS-30975;SY150568;EN300-125312;F2169-0612;Z381389804;1-METHYL-3-PHENYL-1H-PYRAZOLE-4-CARBOXYLIC ACID,97per cent

Chemical Property of 1-Methyl-3-phenyl-1H-pyrazole-4-carboxylic acid

Chemical Property:

• Melting Point: 101.6℃
• PSA: 17.82000
• LogP: 2.84960
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 202.074227566
• Heavy Atom Count: 15
• Complexity: 239

Purity/Quality:

97% ^*data from raw suppliers

4-Bromo-1-methyl-3-phenyl-1H-pyrazoleHydrochlorideHydrate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R36/37/38:Irritating to eyes, respiratory system and skin.
• Hazard Codes: Xi:Irritant
• Statements: R36/37/38:Irritating to eyes, respiratory system and skin.
• Safety Statements: S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S37/39:Wear suitable g

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C=C(C(=N1)C2=CC=CC=C2)C(=O)O

Technology Process of 1-Methyl-3-phenyl-1H-pyrazole-4-carboxylic acid

There total 7 articles about 1-Methyl-3-phenyl-1H-pyrazole-4-carboxylic 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: 78.0%

1-methyl-3-phenyl-1H-pyrazole (3463-26-1) → 4-bromo-1-methyl-3-phenyl-1H-pyrazole (105994-55-6)

Guidance literature:

With bromine; In chloroform; at 0 ℃; for 0.166667h;

Reference yield: 34.0%

1-methyl-5-phenyl-1H-pyrazole (3463-27-2) + 1-methyl-3-phenyl-1H-pyrazole (3463-26-1) → 4-bromo-1-methyl-3-phenyl-1H-pyrazole (105994-55-6) + 4-bromo-1-methyl-5-phenyl-1H-pyrazole (105994-77-2)

Guidance literature:

With N-Bromosuccinimide; In acetonitrile; at 70 ℃; for 1h;

Reference yield:

4-bromo-3(5)-phenyl-1H-pyrazole (13808-65-6) + methyl iodide (74-88-4) → 4-bromo-1-methyl-3-phenyl-1H-pyrazole (105994-55-6)

Guidance literature:

With sodium hydride; In 1-methyl-pyrrolidin-2-one; mineral oil; for 1.5h; Cooling with ice;

upstream raw materials:

1-methyl-3-phenyl-1H-pyrazole

4-bromo-3(5)-phenyl-1H-pyrazole

dimethyl sulfate

Benzoyl acetaldehyde

Downstream raw materials:

1-methyl-3-phenyl-1H-pyrazole-4-carboxylic acid

1-Methyl-3-phenyl-1H-pyrazole-4-carbonyl chloride