3-(benzyloxy)benzoic acid

• ChemBase ID: 16180
• Molecular Formular: C14H12O3
• Molecular Mass: 228.24328
• Monoisotopic Mass: 228.07864424
• SMILES: C(=O)(c1cc(OCc2ccccc2)ccc1)O
• Canonical SMILES: OC(=O)c1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C14H12O3/c15-14(16)12-7-4-8-13(9-12)17-10-11-5-2-1-3-6-11/h1-9H,10H2,(H,15,16)
• InChIKey: CISXCTKEQYOZAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzyloxy)benzoic acid
• IUPAC Traditional name: 3-(benzyloxy)benzoic acid
• Synonyms: 3-(Benzyloxy)benzoic acid; 3-Benzyloxybenzoic acid; 3-苄氧基苯甲酸

Database IDs

• CAS Number: 69026-14-8
• MDL Number: MFCD00527901
• PubChem SID: 160979487
• PubChem CID: 309226

CALCULATED PROPERTIES

• Acid pKa: 3.8373044
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.531456
• LogD (pH = 7.4): -0.047222186
• Log P: 3.1976306
• Molar Refractivity: 64.39 cm^3
• Polarizability: 24.756113 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C; 133-135°C; 133-137 °C
• Hydrophobicity(logP): 3.791

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 36/37/38; 36/37/38-50/53
• Safety Statements: 26-37; 26-60-61
• 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; P280G-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C14H12O3

DETAILS

Sigma Aldrich - 681717

Packaging
1, 5 g in glass bottle