2-[4-(oxiran-2-ylmethoxy)phenoxymethyl]oxirane

• ChemBase ID: 113276
• Molecular Formular: C12H14O4
• Molecular Mass: 222.23716
• Monoisotopic Mass: 222.08920893
• SMILES: O1C(C1)COc1ccc(OCC2OC2)cc1
• Canonical SMILES: O1CC1COc1ccc(cc1)OCC1OC1
• InChI: InChI=1S/C12H14O4/c1-2-10(14-6-12-8-16-12)4-3-9(1)13-5-11-7-15-11/h1-4,11-12H,5-8H2
• InChIKey: FSYPIGPPWAJCJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(oxiran-2-ylmethoxy)phenoxymethyl]oxirane
• IUPAC Traditional name: 2-[4-(oxiran-2-ylmethoxy)phenoxymethyl]oxirane
• Synonyms: Hydroquinone diglycidyl ether; 1,4-Bis(glycidyloxy)benzene; 2,2'-[1,4-Phenylenebis(oxymethylene)]dioxirane; 1,4-双(氧化缩水甘油)苯

Database IDs

• CAS Number: 2425-01-6
• MDL Number: MFCD00186891
• PubChem SID: 162097810
• PubChem CID: 62443

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3404366
• LogD (pH = 7.4): 1.3404366
• Log P: 1.3404366
• Molar Refractivity: 56.4738 cm^3
• Polarizability: 22.684307 Å^3
• Polar Surface Area: 43.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-112°C
• Partition Coefficient: 1.192

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; 97%