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

• ChemBase ID: 9926
• Molecular Formular: C15H14O3
• Molecular Mass: 242.26986
• Monoisotopic Mass: 242.09429431
• SMILES: OC(=O)Cc1ccccc1OCc1ccccc1
• Canonical SMILES: OC(=O)Cc1ccccc1OCc1ccccc1
• InChI: InChI=1S/C15H14O3/c16-15(17)10-13-8-4-5-9-14(13)18-11-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,16,17)
• InChIKey: VFYKRBZHJFJOGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 22047-88-7
• MDL Number: MFCD00016822
• PubChem SID: 160973233
• PubChem CID: 519916

CALCULATED PROPERTIES

• Acid pKa: 4.189183
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8488679
• LogD (pH = 7.4): 0.1370086
• Log P: 3.177796
• Molar Refractivity: 68.4414 cm^3
• Polarizability: 26.624 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91-95 °C; 96-98°C

Safety Information

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

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C15H14O3

DETAILS

Sigma Aldrich - 681725

Packaging
1 g in glass bottle