4-(octyloxy)benzoic acid

• ChemBase ID: 89212
• Molecular Formular: C15H22O3
• Molecular Mass: 250.33338
• Monoisotopic Mass: 250.15689456
• SMILES: O(c1ccc(cc1)C(=O)O)CCCCCCCC
• Canonical SMILES: CCCCCCCCOc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C15H22O3/c1-2-3-4-5-6-7-12-18-14-10-8-13(9-11-14)15(16)17/h8-11H,2-7,12H2,1H3,(H,16,17)
• InChIKey: IALWCYFULVHLEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(octyloxy)benzoic acid
• IUPAC Traditional name: 4-(octyloxy)benzoic acid
• Synonyms: 4-[(Oct-1-yl)oxy]benzoic acid; 4-(Octyloxy)benzoic acid; 4-n-Octyloxybenzoic acid; 4-(辛氧基)苯甲酸; 4-正辛氧基苯甲酸

Database IDs

• CAS Number: 2493-84-7
• MDL Number: MFCD00013993
• PubChem SID: 162076095; 24862355
• PubChem CID: 17231

CALCULATED PROPERTIES

• Acid pKa: 4.3624945
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.40904
• LogD (pH = 7.4): 1.6587033
• Log P: 4.575331
• Molar Refractivity: 72.055 cm^3
• Polarizability: 28.056795 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101-105 °C(lit.); 101-105°C; 101-105°C
• Transition Temperature: crystalline phase to smectic phase 101 °C; nematic phase to isotropic phase 147 °C; smectic phase to nematic phase 108 °C

Safety Information

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

Product Information

• Purity: 98%
• Linear Formula: CH3(CH2)7OC6H4CO2H

DETAILS

Sigma Aldrich - 363200

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