2-[3-(benzyloxy)phenyl]acetic acid

• ChemBase ID: 141407
• Molecular Formular: C15H14O3
• Molecular Mass: 242.26986
• Monoisotopic Mass: 242.09429431
• SMILES: c1ccc(cc1)COc1cccc(c1)CC(=O)O
• Canonical SMILES: OC(=O)Cc1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C15H14O3/c16-15(17)10-13-7-4-8-14(9-13)18-11-12-5-2-1-3-6-12/h1-9H,10-11H2,(H,16,17)
• InChIKey: LLZKAZNUCYYBQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(benzyloxy)phenyl]acetic acid
• IUPAC Traditional name: [3-(benzyloxy)phenyl]acetic acid
• Synonyms: (3-Benzyloxyphenyl)acetic acid; 3-Benzyloxyphenylacetic acid; 3-苄氧基苯乙酸

Database IDs

• CAS Number: 1860-58-8
• MDL Number: MFCD02664806
• PubChem SID: 162235641
• PubChem CID: 4592030

CALCULATED PROPERTIES

• Acid pKa: 4.064238
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.729882
• LogD (pH = 7.4): 0.05672202
• Log P: 3.177796
• Molar Refractivity: 68.4414 cm^3
• Polarizability: 26.623821 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121-125 °C

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-37/38-41-50; 36/37/38
• Safety Statements: 26-37; 26-39-61
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335-H400; H315-H319-H335
• GHS Precautionary statements: P261-P273-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C15H14O3

DETAILS

Sigma Aldrich - 681733

Packaging
1 g in glass bottle