(2-hydroxy-3-phenoxypropoxy)benzene

• ChemBase ID: 123291
• Molecular Formular: C15H16O3
• Molecular Mass: 244.28574
• Monoisotopic Mass: 244.10994437
• SMILES: O(CC(COc1ccccc1)O)c1ccccc1
• Canonical SMILES: OC(COc1ccccc1)COc1ccccc1
• InChI: InChI=1S/C15H16O3/c16-13(11-17-14-7-3-1-4-8-14)12-18-15-9-5-2-6-10-15/h1-10,13,16H,11-12H2
• InChIKey: NKCVHIPHZCIEFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-hydroxy-3-phenoxypropoxy)benzene
• IUPAC Traditional name: 2-propanol, 1,3-diphenoxy-
• Synonyms: 1,3-diphenoxypropan-2-ol; 1,3-Diphenoxy-2-propanol; 1,3-联苯氧基-2-丙醇

Database IDs

• CAS Number: 622-04-8
• EC Number: 210-718-8
• MDL Number: MFCD00091115
• PubChem SID: 162217644
• PubChem CID: 12140

CALCULATED PROPERTIES

• Acid pKa: 13.642465
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8292892
• LogD (pH = 7.4): 2.829289
• Log P: 2.8292892
• Molar Refractivity: 69.0359 cm^3
• Polarizability: 27.421461 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80-84°C

Safety Information

• RTECS: UB4100000
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 98+%