2-[2-(2-hydroxyethoxy)phenoxy]ethan-1-ol

• ChemBase ID: 149559
• Molecular Formular: C10H14O4
• Molecular Mass: 198.21576
• Monoisotopic Mass: 198.08920893
• SMILES: c1ccc(c(c1)OCCO)OCCO
• Canonical SMILES: OCCOc1ccccc1OCCO
• InChI: InChI=1S/C10H14O4/c11-5-7-13-9-3-1-2-4-10(9)14-8-6-12/h1-4,11-12H,5-8H2
• InChIKey: JWTDCPGVNRBTKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-hydroxyethoxy)phenoxy]ethan-1-ol
• IUPAC Traditional name: 2-[2-(2-hydroxyethoxy)phenoxy]ethanol
• Synonyms: 1,2-Bis(2-hydroxyethoxy)benzene; 2,2′-(o-Phenylenedioxy)diethanol; 1,2-双(2-羟基乙氧基)苯; O,O-双(2-羟基乙氧基)苯

Database IDs

• CAS Number: 10234-40-9
• MDL Number: MFCD00142719
• Beilstein Number: 1875140
• PubChem SID: 162243724; 24863327
• PubChem CID: 1713769

CALCULATED PROPERTIES

• Acid pKa: 14.8009615
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.27769926
• LogD (pH = 7.4): 0.27769923
• Log P: 0.27769926
• Molar Refractivity: 51.569 cm^3
• Polarizability: 20.31448 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75-78 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: C6H4(OCH2CH2OH)2

DETAILS

Sigma Aldrich - 374687

Packaging
1 g in glass bottle