2-(3-methylphenoxy)acetic acid

• ChemBase ID: 21692
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: C(=O)(COc1cc(ccc1)C)O
• Canonical SMILES: OC(=O)COc1cccc(c1)C
• InChI: InChI=1S/C9H10O3/c1-7-3-2-4-8(5-7)12-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
• InChIKey: VZECTCSEONQIPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylphenoxy)acetic acid
• IUPAC Traditional name: M-methylphenoxyacetic
• Synonyms: m-CRESOXYACETIC ACID; 2-(m-tolyloxy)acetic acid; 2-(3-Methylphenoxy)acetic acid; (3-Methylphenoxy)acetic acid; m-Cresoxyacetic acid; 3-Methylphenoxyacetic acid; 3-甲苯氧基乙酸

Database IDs

• CAS Number: 1643-15-8
• EC Number: 216-698-7
• MDL Number: MFCD00014358
• Beilstein Number: 2047572
• PubChem SID: 160984999
• PubChem CID: 74235

CALCULATED PROPERTIES

• Acid pKa: 3.8708448
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.17317079
• LogD (pH = 7.4): -1.4214305
• Log P: 1.8069793
• Molar Refractivity: 43.647 cm^3
• Polarizability: 16.980186 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102-105°C
• Partition Coefficient: 1.702

Safety Information

• Storage Warning: IRRITANT
• RTECS: AI9316500
• 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+%; 98%

DETAILS

MP Biomedicals - 05203923

MP Biomedicals Rare Chemical collection