3-[2-(3-hydroxyphenoxy)ethoxy]phenol

• ChemBase ID: 150361
• Molecular Formular: C14H14O4
• Molecular Mass: 246.25856
• Monoisotopic Mass: 246.08920893
• SMILES: c1cc(cc(c1)OCCOc1cccc(c1)O)O
• Canonical SMILES: Oc1cccc(c1)OCCOc1cccc(c1)O
• InChI: InChI=1S/C14H14O4/c15-11-3-1-5-13(9-11)17-7-8-18-14-6-2-4-12(16)10-14/h1-6,9-10,15-16H,7-8H2
• InChIKey: DBFHCPVZZSVFJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(3-hydroxyphenoxy)ethoxy]phenol
• IUPAC Traditional name: 3-[2-(3-hydroxyphenoxy)ethoxy]phenol
• Synonyms: 3,3'-(Ethylenedioxy)diphenol; 3,3′-(Ethylenedioxy)diphenol; 3,3′-亚乙基二氧二苯酚

Database IDs

• CAS Number: 61166-00-5
• EC Number: 262-630-4
• MDL Number: MFCD00002268
• PubChem SID: 162244522; 24856992
• PubChem CID: 109057

CALCULATED PROPERTIES

• Acid pKa: 9.181593
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8524036
• LogD (pH = 7.4): 2.8453858
• Log P: 2.8524935
• Molar Refractivity: 67.0352 cm^3
• Polarizability: 26.169758 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157-160 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 85%
• Grade: technical grade
• Linear Formula: HOC6H4OCH2CH2OC6H4OH

DETAILS

Sigma Aldrich - 281727

Packaging
25 g in poly bottle