11-phenoxyundecanoic acid

• ChemBase ID: 145136
• Molecular Formular: C17H26O3
• Molecular Mass: 278.38654
• Monoisotopic Mass: 278.18819469
• SMILES: c1ccc(cc1)OCCCCCCCCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCCCCCCCOc1ccccc1
• InChI: InChI=1S/C17H26O3/c18-17(19)14-10-5-3-1-2-4-6-11-15-20-16-12-8-7-9-13-16/h7-9,12-13H,1-6,10-11,14-15H2,(H,18,19)
• InChIKey: FRSQLPPSRJNREN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-phenoxyundecanoic acid
• IUPAC Traditional name: 11-phenoxyundecanoic acid
• Synonyms: 11-Phenoxyundecanoic acid; 11-苯氧基十一烷酸

Database IDs

• CAS Number: 7170-44-7
• EC Number: 230-520-5
• MDL Number: MFCD00002733
• PubChem SID: 162239346; 24849890
• PubChem CID: 81597

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.275407
• LogD (pH = 7.4): 2.5162718
• Log P: 4.9312124
• Molar Refractivity: 80.2672 cm^3
• Polarizability: 31.771624 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77-78 °C(lit.)
• Boiling Point: 217-222 °C/3 mmHg(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: C6H5O(CH2)10CO2H

DETAILS

Sigma Aldrich - 160792

Packaging
5 g in glass bottle