4-[4-(octyloxy)phenyl]benzoic acid

• ChemBase ID: 138694
• Molecular Formular: C21H26O3
• Molecular Mass: 326.42934
• Monoisotopic Mass: 326.18819469
• SMILES: CCCCCCCCOc1ccc(cc1)c1ccc(cc1)C(=O)O
• Canonical SMILES: CCCCCCCCOc1ccc(cc1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C21H26O3/c1-2-3-4-5-6-7-16-24-20-14-12-18(13-15-20)17-8-10-19(11-9-17)21(22)23/h8-15H,2-7,16H2,1H3,(H,22,23)
• InChIKey: YNBBQLUKHHSKPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(octyloxy)phenyl]benzoic acid
• IUPAC Traditional name: 4-[4-(octyloxy)phenyl]benzoic acid
• Synonyms: 4′-(Octyloxy)-4-biphenylcarboxylic acid; 4'-n-Octyloxybiphenyl-4-carboxylic acid; 4-正辛氧基联苯-4-甲酸

Database IDs

• CAS Number: 59748-18-4
• MDL Number: MFCD00192369
• PubChem SID: 162232945
• PubChem CID: 2802556

CALCULATED PROPERTIES

• Acid pKa: 4.079836
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.7895565
• LogD (pH = 7.4): 3.1110518
• Log P: 6.2225566
• Molar Refractivity: 97.1912 cm^3
• Polarizability: 39.046177 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%; 99%
• Linear Formula: CH3(CH2)7OC6H4C6H4CO2H