2-(3,4-dimethylphenoxy)acetic acid

• ChemBase ID: 21719
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: c1(c(ccc(c1)OCC(=O)O)C)C
• Canonical SMILES: OC(=O)COc1ccc(c(c1)C)C
• InChI: InChI=1S/C10H12O3/c1-7-3-4-9(5-8(7)2)13-6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12)
• InChIKey: GIEQJKZWTIFEJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethylphenoxy)acetic acid
• IUPAC Traditional name: 3,4-dimethylphenoxyacetic acid
• Synonyms: 3,4-Dimethylphenoxyacetic acid; 3,4-Dimethylphenoxyacetic acid 97%; 2-(3,4-Dimethylphenoxy)acetic acid; 3,4-二甲基苯氧基乙酸

Database IDs

• CAS Number: 13335-73-4
• EC Number: 236-386-4
• MDL Number: MFCD00017595
• Beilstein Number: 2558866
• PubChem SID: 160985026
• PubChem CID: 83355

CALCULATED PROPERTIES

• Acid pKa: 4.006018
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.81669605
• LogD (pH = 7.4): -0.8352072
• Log P: 2.3204007
• Molar Refractivity: 48.6882 cm^3
• Polarizability: 18.738955 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160-165°C; 164-166°C

Safety Information

• Storage Warning: IRRITANT; 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%