3-methoxy-3,5-dihydro-1H-2,4-benzodioxepine

• ChemBase ID: 136919
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: COC1OCc2ccccc2CO1
• Canonical SMILES: COC1OCc2c(CO1)cccc2
• InChI: InChI=1S/C10H12O3/c1-11-10-12-6-8-4-2-3-5-9(8)7-13-10/h2-5,10H,6-7H2,1H3
• InChIKey: DEZKUXIMXCVQEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-3,5-dihydro-1H-2,4-benzodioxepine
• IUPAC Traditional name: 3-methoxy-3,5-dihydro-1H-2,4-benzodioxepine
• Synonyms: 1,5-Dihydro-3-methoxy-2,4-benzodioxepin; 1,5-二氢-3-甲氧基-2,4-苯并二氧杂环庚

Database IDs

• CAS Number: 67461-24-9
• MDL Number: MFCD00134264
• PubChem SID: 162231186
• PubChem CID: 3795208

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.219142
• LogD (pH = 7.4): 2.219142
• Log P: 2.219142
• Molar Refractivity: 48.5056 cm^3
• Polarizability: 19.03639 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42-44 °C(lit.)
• Boiling Point: 75-78 °C/0.2 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F

Safety Information

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

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C10H12O3

DETAILS

Sigma Aldrich - 363618

Application
Protecting group for carbonyl compounds that can be removed under nonacidic conditions (i.e., by catalytic hydrogenolysis).1