2-(2,3-dimethylphenoxy)acetic acid

• ChemBase ID: 21832
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: c1(c(OCC(=O)O)cccc1C)C
• Canonical SMILES: Cc1c(OCC(=O)O)cccc1C
• InChI: InChI=1S/C10H12O3/c1-7-4-3-5-9(8(7)2)13-6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12)
• InChIKey: AVDBMBYECMTQJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dimethylphenoxy)acetic acid
• IUPAC Traditional name: 2,3-dimethylphenoxyacetic acid
• Synonyms: 2-(2,3-Dimethylphenoxy)acetic acid; 2,3-Dimethylphenoxyacetic acid 98%; 2,3-Dimethylphenoxyacetic acid; 2,3-二甲基苯氧基乙酸

Database IDs

• CAS Number: 2935-63-9
• EC Number: 220-911-9
• MDL Number: MFCD00016814
• Beilstein Number: 2446457
• PubChem SID: 160985139
• PubChem CID: 76239

CALCULATED PROPERTIES

• Acid pKa: 4.027915
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8377008
• LogD (pH = 7.4): -0.82243943
• Log P: 2.3204007
• Molar Refractivity: 48.6882 cm^3
• Polarizability: 18.740362 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185-187°C; 185-187°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%