4-(nonyloxy)benzoic acid

• ChemBase ID: 150228
• Molecular Formular: C16H24O3
• Molecular Mass: 264.35996
• Monoisotopic Mass: 264.17254463
• SMILES: CCCCCCCCCOc1ccc(cc1)C(=O)O
• Canonical SMILES: CCCCCCCCCOc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C16H24O3/c1-2-3-4-5-6-7-8-13-19-15-11-9-14(10-12-15)16(17)18/h9-12H,2-8,13H2,1H3,(H,17,18)
• InChIKey: BOZLUAUKDKKZHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(nonyloxy)benzoic acid
• IUPAC Traditional name: 4-(nonyloxy)benzoic acid
• Synonyms: 4-(n-Nonyloxy)benzoic acid; 4-(Nonyloxy)benzoic acid; 4-壬氧基苯甲酸; 对壬氧基苯甲酸

Database IDs

• CAS Number: 15872-43-2
• MDL Number: MFCD00043501
• Beilstein Number: 2213560
• PubChem SID: 24862333; 162244389
• PubChem CID: 139992

CALCULATED PROPERTIES

• Acid pKa: 4.3624945
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8536086
• LogD (pH = 7.4): 2.103272
• Log P: 5.0199
• Molar Refractivity: 76.656 cm^3
• Polarizability: 29.898613 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: ca 143°C

Safety Information

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

Product Information

• Purity: 97%
• Linear Formula: CH3(CH2)8OC6H4CO2H

DETAILS

Sigma Aldrich - 362816

Packaging
10 g in glass bottle
Application
Intermediate for the synthesis of liquid crystals including chiral ferroelectric benzoates. Used in the preparation of medicinal compounds.1