6-chloro-8-(chloromethyl)-2,4-dihydro-1,3-benzodioxine

• ChemBase ID: 80947
• Molecular Formular: C9H8Cl2O2
• Molecular Mass: 219.06462
• Monoisotopic Mass: 217.99013486
• SMILES: O1c2c(cc(cc2COC1)Cl)CCl
• Canonical SMILES: ClCc1cc(Cl)cc2c1OCOC2
• InChI: InChI=1S/C9H8Cl2O2/c10-3-6-1-8(11)2-7-4-12-5-13-9(6)7/h1-2H,3-5H2
• InChIKey: VEWSVLVKOXZHGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-8-(chloromethyl)-2,4-dihydro-1,3-benzodioxine
• IUPAC Traditional name: 6-chloro-8-(chloromethyl)-2,4-dihydro-1,3-benzodioxine
• Synonyms: 6-Chloro-8-(chloromethyl)-4H-1,3-benzodioxine; 6-chloro-8-(chloromethyl)-4H-benzo[d][1,3]dioxine; 6-chloro-8-(chloromethyl)-2,4-dihydro-1,3-benzodioxine

Database IDs

• CAS Number: 175136-61-5
• MDL Number: MFCD00053071
• PubChem SID: 162068066
• PubChem CID: 2776780

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.821214
• LogD (pH = 7.4): 2.821214
• Log P: 2.821214
• Molar Refractivity: 51.6005 cm^3
• Polarizability: 20.248697 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99-101°C
• Hydrophobicity(logP): 2.526

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 97%