2-[4-(propan-2-yl)phenoxy]acetic acid

• ChemBase ID: 21688
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: C(=O)(COc1ccc(cc1)C(C)C)O
• Canonical SMILES: CC(c1ccc(cc1)OCC(=O)O)C
• InChI: InChI=1S/C11H14O3/c1-8(2)9-3-5-10(6-4-9)14-7-11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13)
• InChIKey: FPVCSFOUVDLTDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(propan-2-yl)phenoxy]acetic acid
• IUPAC Traditional name: P-I-propylphenoxyacetic acid
• Synonyms: (4-Isopropylphenoxy)acetic acid; 2-(4-Isopropylphenoxy)acetic acid; 4-Isopropylphenoxyacetic acid; 4-异丙基苯氧乙酸

Database IDs

• CAS Number: 1643-16-9
• MDL Number: MFCD00014364
• Beilstein Number: 2261017
• PubChem SID: 160984995
• PubChem CID: 137131

CALCULATED PROPERTIES

• Acid pKa: 4.0306544
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0584931
• LogD (pH = 7.4): -0.60265696
• Log P: 2.538567
• Molar Refractivity: 52.7966 cm^3
• Polarizability: 20.648998 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85-87°C
• Partition Coefficient: 2.51

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: 95+%; 97%; 98%; 98+%