2-(4-methylphenyl)acetic acid

• ChemBase ID: 8028
• Molecular Formular: C9H10O2
• Molecular Mass: 150.1745
• Monoisotopic Mass: 150.06807956
• SMILES: c1c(ccc(c1)CC(=O)O)C
• Canonical SMILES: OC(=O)Cc1ccc(cc1)C
• InChI: InChI=1S/C9H10O2/c1-7-2-4-8(5-3-7)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
• InChIKey: GXXXUZIRGXYDFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylphenyl)acetic acid
• IUPAC Traditional name: P-methylphenylacetic acid
• Synonyms: 4-Methylphenylacetic acid; p-Tolylacetic acid; p-TOLYLACETIC ACID; 4-Tolylacetic acid; 4-Methylphenylacetic acid 98%; 2-(p-Tolyl)acetic acid; 4-Tolylacetic acid; 4-甲基苯乙酸; 对甲基苯乙酸; 对甲苯基乙酸

Database IDs

• CAS Number: 622-47-9
• EC Number: 210-738-7
• MDL Number: MFCD00004353
• Beilstein Number: 2043528
• PubChem SID: 24900173; 24888999; 160971335
• PubChem CID: 248474

CALCULATED PROPERTIES

• Acid pKa: 4.689805
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2525371
• LogD (pH = 7.4): -0.5253199
• Log P: 2.1244154
• Molar Refractivity: 42.4068 cm^3
• Polarizability: 16.281319 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88-92 °C; 88-92 °C(lit.); 90-93°C; 90-93°C
• Boiling Point: 265-267 °C(lit.); 265-267°C; 265-267°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: AJ7569000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (T); 98%; 99%
• Grade: purum; ReagentPlus®
• Linear Formula: CH3C6H4CH2CO2H

DETAILS

MP Biomedicals - 05218780

MP Biomedicals Rare Chemical collection

Sigma Aldrich - T38105

Packaging
25 g in poly bottle
5 g in glass bottle
Legal Information
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