4-Bromo-3-methylbenzoic acid

Base Information

• Chemical Name: 4-Bromo-3-methylbenzoic acid
• CAS No.: 7697-28-1
• Molecular Formula: C8H7BrO2
• Molecular Weight: 215.046
• Hs Code.: 29163990
• European Community (EC) Number: 231-713-7
• UNII: B77W8W6R4Q
• DSSTox Substance ID: DTXSID20227752
• Nikkaji Number: J266.743F
• Wikidata: Q27451078
• Mol file: 7697-28-1.mol

Synonyms:4-Bromo-3-methylbenzoic acid;7697-28-1;4-Bromo-m-toluic Acid;3-METHYL-4-BROMOBENZOIC ACID;4-Bromo-3-methyl benzoic acid;BENZOIC ACID, 4-BROMO-3-METHYL-;4-Bromo-3-methyl-benzoic acid;EINECS 231-713-7;MFCD00039526;B77W8W6R4Q;4-Bromo-3-methylbenzoicacid;4bromo-3-methylbenzoic acid;UNII-B77W8W6R4Q;4-bromo-5-methylbenzoic acid;SCHEMBL141936;DTXSID20227752;BCP24563;STR06302;4-Bromo-3-methylbenzoic acid, 97%;4-bromo-3-methylbenzenecarboxylic acid;AKOS000298678;AC-3917;CS-W002178;PS-7946;BP-10001;SY005296;AM20060120;B3113;FT-0600920;EN300-116635;W-104331;Q27451078;Z1269154857

Chemical Property of 4-Bromo-3-methylbenzoic acid

Chemical Property:

• Appearance/Colour: White or reddish crystal powder
• Vapor Pressure: 0.000243mmHg at 25°C
• Melting Point: 212-216 °C(lit.)
• Boiling Point: 311.4 °C at 760 mmHg
• PKA: 4.04±0.10(Predicted)
• Flash Point: 142.1 °C
• PSA: 37.30000
• Density: 1.599 g/cm₃
• LogP: 2.45570
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 213.96294
• Heavy Atom Count: 11
• Complexity: 158

Purity/Quality:

99% ^*data from raw suppliers

4-Bromo-3-methylbenzoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36-37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=CC(=C1)C(=O)O)Br

Technology Process of 4-Bromo-3-methylbenzoic acid

There total 20 articles about 4-Bromo-3-methylbenzoic 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%

4-amino 3-methylbenzoic acid (2486-70-6) → 4-bromo-3-methylbenzoic acid (7697-28-1)

Guidance literature:

4-amino 3-methylbenzoic acid; With hydrogen bromide; In water; at 25 ℃; for 1h;

With sodium nitrate; In water; at -2 - -1 ℃; for 1.75h;

With hydrogen bromide; copper(I) bromide; In water; at -2 - 70 ℃; for 2h;

Reference yield: 63.0%

4-bromo-3-methyl-N-(2-methyl-4-cyanophenyl)benzamide (146308-26-1) → 4-bromo-3-methylbenzoic acid (7697-28-1) + 4-amino-3-methylbenzonitrile (78881-21-7)

Guidance literature:

With potassium hydroxide; In ethanol; Yields of byproduct given; a) 70 deg C, 4.5 h, b) 80 deg C, 3 h;

Reference yield: 60.0%

1-bromo-2,4-dimethylbenzene (583-70-0) → 4-bromo-3-methylbenzoic acid (7697-28-1)

Guidance literature:

With nitric acid;

upstream raw materials:

n-butyllithium

1,4-dibromo-2-methylbenzene

1-bromo-2,4-dimethylbenzene

1-bromo-4-isopropyl-2-methyl-benzene

Downstream raw materials:

4-hydroxy-3-methylbenzoic acid

m-Toluic acid

tert-butyl 4-bromo-3-methylbenzoate

4-bromo-3-methyl-benzoic acid benzyl ester

Refernces

• 1、 -. "2,3,4,5-TETRAHYDRO-1H-1,5-BENZODIAZEPINE DERIVATIVE AND MEDICINAL COMPOSITION". . . Retrieved 2008/06/13.
• 2、 -. "FUSED TRICYCLIC COMPOUNDS AS INHIBITORS OF TUMOR NECROSIS FACTOR-ALPHA". Page/Page column 54. . Retrieved 2010/11/30.