2-(benzyloxy)phenol

• ChemBase ID: 148393
• Molecular Formular: C13H12O2
• Molecular Mass: 200.23318
• Monoisotopic Mass: 200.08372962
• SMILES: c1ccc(cc1)COc1ccccc1O
• Canonical SMILES: Oc1ccccc1OCc1ccccc1
• InChI: InChI=1S/C13H12O2/c14-12-8-4-5-9-13(12)15-10-11-6-2-1-3-7-11/h1-9,14H,10H2
• InChIKey: CCZCXFHJMKINPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzyloxy)phenol
• IUPAC Traditional name: 2-(benzyloxy)phenol
• Synonyms: 2-(Benzyloxy)phenol; Catechol monobenzyl ether; 2-Benzyloxyphenol; 2-(benzyloxy)phenol; 2-苄氧基苯酚; 2-苯甲氧基苯酚

Database IDs

• CAS Number: 6272-38-4
• EC Number: 228-461-5
• MDL Number: MFCD00002186
• PubChem SID: 162242569; 24851026
• PubChem CID: 80459

CALCULATED PROPERTIES

• Acid pKa: 9.943417
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.236467
• LogD (pH = 7.4): 3.2352495
• Log P: 3.2364824
• Molar Refractivity: 59.1147 cm^3
• Polarizability: 23.053661 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110°C(230°F); >113 °C; >235.4 °F
• Density: 1.143; 1.143 g/mL at 25 °C(lit.)
• Refractive Index: 1.5910; n20/D 1.591(lit.)
• Hydrophobicity(logP): 3.092

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 96%; 98%
• Impurities: <3% catechol
• Linear Formula: C6H5CH2OC6H4OH

DETAILS

Sigma Aldrich - 183040

Packaging
1, 10 g in glass bottle