7-bromo-3,4-dihydro-2H-1,5-benzodioxepine

• ChemBase ID: 80622
• Molecular Formular: C9H9BrO2
• Molecular Mass: 229.07056
• Monoisotopic Mass: 227.97859153
• SMILES: O1c2cc(ccc2OCCC1)Br
• Canonical SMILES: Brc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C9H9BrO2/c10-7-2-3-8-9(6-7)12-5-1-4-11-8/h2-3,6H,1,4-5H2
• InChIKey: AZCHNKNSOZJHSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-3,4-dihydro-2H-1,5-benzodioxepine
• IUPAC Traditional name: 7-bromo-3,4-dihydro-2H-1,5-benzodioxepine
• Synonyms: 7-Bromo-3,4-dihydro-2H-1,5-benzodioxepine; 4-Bromo-1,2-trimethylenedioxybenzene; 7-Bromo-3,4-dihydro-1,5-benzodioxepin; 7-溴-3,4-二氢-1,5-苯并二噁庚

Database IDs

• CAS Number: 147644-11-9
• MDL Number: MFCD00508291
• PubChem SID: 162067742
• PubChem CID: 2776394

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3150907
• LogD (pH = 7.4): 2.3150907
• Log P: 2.3150907
• Molar Refractivity: 49.5036 cm^3
• Polarizability: 19.32953 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 145-148°C/16mm; 82-94°C/0.15mm
• Flash Point: >120°C(248°F)
• Hydrophobicity(logP): 3.076

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• 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%; 96%; 97%