2-(2-methylphenoxy)acetic acid

• ChemBase ID: 21693
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: C(=O)(COc1c(C)cccc1)O
• Canonical SMILES: OC(=O)COc1ccccc1C
• InChI: InChI=1S/C9H10O3/c1-7-4-2-3-5-8(7)12-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
• InChIKey: QJVXBRUGKLCUMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylphenoxy)acetic acid
• IUPAC Traditional name: O-methylphenoxyacetic acid
• Synonyms: (2-Methylphenoxy)acetic acid; 2-Methylphenoxyacetic acid; 2-(2-Methylphenoxy)acetic acid; (2-甲苯氧基)乙酸; 2-甲苯氧基乙酸

Database IDs

• CAS Number: 1878-49-5
• EC Number: 217-517-4
• MDL Number: MFCD00014354
• Beilstein Number: 1943465
• PubChem SID: 160985000; 24861701
• PubChem CID: 74651

CALCULATED PROPERTIES

• Acid pKa: 3.8847072
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.18654037
• LogD (pH = 7.4): -1.4144458
• Log P: 1.8069793
• Molar Refractivity: 43.647 cm^3
• Polarizability: 16.981009 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152-156°C; 155-157 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• RTECS: AJ7573000
• 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%; 99%
• Linear Formula: CH3C6H4OCH2CO2H

DETAILS

Sigma Aldrich - 349704

Packaging
5 g in glass bottle