2-(benzyloxy)benzoic acid

• ChemBase ID: 37198
• Molecular Formular: C14H12O3
• Molecular Mass: 228.24328
• Monoisotopic Mass: 228.07864424
• SMILES: c1cc(c(cc1)OCc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccccc1OCc1ccccc1
• InChI: InChI=1S/C14H12O3/c15-14(16)12-8-4-5-9-13(12)17-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,15,16)
• InChIKey: GMOYUTKNPLBTMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzyloxy)benzoic acid
• IUPAC Traditional name: 2-(benzyloxy)benzoic acid
• Synonyms: Salicylic acid benzyl ether; 2-Benzyloxybenzoic acid; 2-(Benzyloxy)benzoic acid; 水杨酸苄醚; 2-苄氧基苯甲酸

Database IDs

• CAS Number: 14389-86-7
• MDL Number: MFCD00051940
• PubChem SID: 161000505
• PubChem CID: 1810581

CALCULATED PROPERTIES

• Acid pKa: 3.7105584
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4090244
• LogD (pH = 7.4): -0.10355827
• Log P: 3.1976306
• Molar Refractivity: 64.39 cm^3
• Polarizability: 24.75836 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73-77 °C; 76-78°C

Safety Information

• Storage Warning: IRRITANT
• 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: 22-36/37/38-50/53; 36/37/38
• Safety Statements: 26-36/37-60-61; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335-H400; H315-H319-H335
• GHS Precautionary statements: P261-P273-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: 97%; 98%
• Empirical Formula (Hill Notation): C14H12O3

DETAILS

Sigma Aldrich - 693995

Packaging
1 g in glass bottle