2-(3,5-dimethylphenyl)acetic acid

• ChemBase ID: 58734
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: c1(cc(cc(c1)CC(=O)O)C)C
• Canonical SMILES: OC(=O)Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C10H12O2/c1-7-3-8(2)5-9(4-7)6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12)
• InChIKey: HDNBKTWQBJJYPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethylphenyl)acetic acid
• IUPAC Traditional name: (3,5-dimethylphenyl)acetic acid
• Synonyms: (3,5-Dimethylphenyl)acetic acid; (3,5-Xylyl)acetic acid; 3,5-Dimethylphenylacetic acid; 3,5-Dimethylphenylacetic acid; 3,5-二甲基苯基乙酸

Database IDs

• CAS Number: 42288-46-0
• EC Number: 000-000-0
• MDL Number: MFCD00082776
• Beilstein Number: 2083903
• PubChem SID: 162063497
• PubChem CID: 4749495

CALCULATED PROPERTIES

• Acid pKa: 4.8083034
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.866369
• LogD (pH = 7.4): 0.09246295
• Log P: 2.637837
• Molar Refractivity: 47.448 cm^3
• Polarizability: 18.044935 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99-103°C

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: 98+%