benzyl 2-(3-hydroxyphenyl)acetate

• ChemBase ID: 295946
• Molecular Formular: C15H14O3
• Molecular Mass: 242.26986
• Monoisotopic Mass: 242.09429431
• SMILES: c1ccc(cc1)COC(=O)Cc1cccc(c1)O
• Canonical SMILES: O=C(Cc1cccc(c1)O)OCc1ccccc1
• InChI: InChI=1S/C15H14O3/c16-14-8-4-7-13(9-14)10-15(17)18-11-12-5-2-1-3-6-12/h1-9,16H,10-11H2
• InChIKey: ALFOBMRIXXPJLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 2-(3-hydroxyphenyl)acetate
• IUPAC Traditional name: benzyl 2-(3-hydroxyphenyl)acetate
• Synonyms: 3-Hydroxyphenylacetic acid benzyl ester; Benzyl 3-hydroxyphenylacetate; 苄基-3-羟基苯基乙酸酯

Database IDs

• CAS Number: 295320-25-1
• MDL Number: MFCD04039768
• PubChem SID: 180681477
• PubChem CID: 7016416

CALCULATED PROPERTIES

• Acid pKa: 9.434768
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1777458
• LogD (pH = 7.4): 3.173829
• Log P: 3.177796
• Molar Refractivity: 68.7282 cm^3
• Polarizability: 26.807844 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79-81°C

Safety Information

• Safety Statements: 22-24/25
• TSCA Listed: 否

Product Information

• Purity: 98%