4-(benzyloxy)benzoic acid

• ChemBase ID: 9912
• Molecular Formular: C14H12O3
• Molecular Mass: 228.24328
• Monoisotopic Mass: 228.07864424
• SMILES: C(Oc1ccc(cc1)C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)c1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C14H12O3/c15-14(16)12-6-8-13(9-7-12)17-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,15,16)
• InChIKey: AQSCHALQLXXKKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzyloxy)benzoic acid
• IUPAC Traditional name: 4-(benzyloxy)benzoic acid
• Synonyms: 4-Benzyloxybenzoic acid; 4-(Benzyloxy)benzoic acid; 4-Benzyloxybenzoic acid; 4-苄氧基苯甲酸

Database IDs

• CAS Number: 1486-51-7
• EC Number: 216-066-0
• MDL Number: MFCD00016527
• Beilstein Number: 2111640
• PubChem SID: 24873624; 160973219
• PubChem CID: 73880

CALCULATED PROPERTIES

• Acid pKa: 4.3563313
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.025617
• LogD (pH = 7.4): 0.2763547
• Log P: 3.1976306
• Molar Refractivity: 64.39 cm^3
• Polarizability: 24.755573 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186-188°C; 187-191°C; 189-192 °C(lit.); 189-192°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36; 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%; 99%
• Linear Formula: C6H5CH2OC6H4CO2H

DETAILS

Sigma Aldrich - 512354

Packaging
5 g in glass bottle