4-methylbenzoic acid

• ChemBase ID: 90855
• Molecular Formular: C8H8O2
• Molecular Mass: 136.14792
• Monoisotopic Mass: 136.0524295
• SMILES: O=C(c1ccc(cc1)C)O
• Canonical SMILES: OC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)
• InChIKey: LPNBBFKOUUSUDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylbenzoic acid
• IUPAC Traditional name: p-toluic acid
• Synonyms: 4-Carboxytoluene; p-Toluic acid; 4-Methylbenzoic acid 98%; p-METHYLBENZOIC ACID; p-Toluic acid; para-toluic acid; p-toluic acid; para-methylbenzoic acid; p-methylbenzoic acid; toluene-4-carboxylic acid; crithminic acid; 4-Methylbenzoic acid; p-TOLUIC ACID; 4-methylbenzoic acid; 4-甲基苯甲酸; 对甲基苯甲酸; 对甲苯甲酸

Database IDs

• CAS Number: 99-94-5
• EC Number: 202-803-3
• MDL Number: MFCD00002565
• Beilstein Number: 507600
• Merck Index: 149535
• PubChem SID: 24900160; 24889293; 162077564
• PubChem CID: 7470
• CHEMBL: 21708
• Chemspider ID: 7190
• KEGG ID: C01454
• Wikipedia Title: P-Toluic_acid

CALCULATED PROPERTIES

• Acid pKa: 4.264417
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8863294
• LogD (pH = 7.4): -0.84435976
• Log P: 2.1442502
• Molar Refractivity: 38.3554 cm^3
• Polarizability: 14.41631 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Sparingly soluble in hot water
• Apperance: Crystalline solid
• Melting Point: 177-180 °C(lit.); 177-180°C; 177-182 °C; 178-182°C; 180 - 181°C
• Boiling Point: 274 - °C; 274°C; 274-275 °C(lit.); 274-275°C
• Flash Point: 181°C(357°F)
• Density: 1.06
• Std enthalpy of combustion: 3862 kJ/mol
• Std enthalpy of formation: -429 kJ/mol

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Irritant
• RTECS: XU1575000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335-H303
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: >98%; ≥98.0% (GC); 95%; 95+%; 98%
• Grade: purum
• Linear Formula: CH3C6H4CO2H

DETAILS

MP Biomedicals - 05211347

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02156939

Crystalline
Purity: >98%

Sigma Aldrich - T36803

Packaging
100, 500 g in poly bottle
5 g in glass bottle