2-(2,5-dimethylphenyl)acetic acid

• ChemBase ID: 69441
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: C(=O)(Cc1c(ccc(c1)C)C)O
• Canonical SMILES: Cc1ccc(cc1CC(=O)O)C
• InChI: InChI=1S/C10H12O2/c1-7-3-4-8(2)9(5-7)6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12)
• InChIKey: RUSCTNYOPQOXDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dimethylphenyl)acetic acid
• IUPAC Traditional name: (2,5-dimethylphenyl)acetic acid
• Synonyms: (2,5-Xylyl)acetic acid; 2,5-Dimethylphenylacetic acid; 2-(2,5-dimethylphenyl)acetic acid; 2,5-Dimethylphenylacetic acid; 2,5-二甲基苯乙酸

Database IDs

• CAS Number: 13612-34-5
• EC Number: 237-097-6
• MDL Number: MFCD00014369
• Beilstein Number: 2502313
• PubChem SID: 162035167
• PubChem CID: 83615

CALCULATED PROPERTIES

• Acid pKa: 4.805502
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8640436
• LogD (pH = 7.4): 0.08995916
• Log P: 2.637837
• Molar Refractivity: 47.448 cm^3
• Polarizability: 18.044783 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126-130°C
• Hydrophobicity(logP): 2.362

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 95+%; 98%; 98+%

DETAILS

MP Biomedicals - 05214559

MP Biomedicals Rare Chemical collection