4-(benzyloxy)-3,5-dimethylbenzoic acid

• ChemBase ID: 302393
• Molecular Formular: C16H16O3
• Molecular Mass: 256.29644
• Monoisotopic Mass: 256.10994437
• SMILES: Cc1cc(cc(c1OCc1ccccc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1cc(C)c(c(c1)C)OCc1ccccc1
• InChI: InChI=1S/C16H16O3/c1-11-8-14(16(17)18)9-12(2)15(11)19-10-13-6-4-3-5-7-13/h3-9H,10H2,1-2H3,(H,17,18)
• InChIKey: JABUPJCJZZNUFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzyloxy)-3,5-dimethylbenzoic acid
• IUPAC Traditional name: 4-(benzyloxy)-3,5-dimethylbenzoic acid
• Synonyms: 4-Benzyloxy-3,5-dimethylbenzoic acid; 4-苄氧基-3,5-二甲基苯甲酸

Database IDs

• CAS Number: 97888-80-7
• EC Number: 000-000-0
• MDL Number: MFCD00272572
• Beilstein Number: 5045861

CALCULATED PROPERTIES

• Acid pKa: 4.363236
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0588703
• LogD (pH = 7.4): 1.3084058
• Log P: 4.2244735
• Molar Refractivity: 74.4724 cm^3
• Polarizability: 28.286943 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157-160°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• 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

Product Information

• Purity: 98+%