6-chloro-2,3-dihydro-1,4-benzodioxine

• ChemBase ID: 257400
• Molecular Formular: C8H7ClO2
• Molecular Mass: 170.59298
• Monoisotopic Mass: 170.01345714
• SMILES: c12cc(ccc1OCCO2)Cl
• Canonical SMILES: Clc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C8H7ClO2/c9-6-1-2-7-8(5-6)11-4-3-10-7/h1-2,5H,3-4H2
• InChIKey: IAMGLKFTCUZWQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2,3-dihydro-1,4-benzodioxine
• IUPAC Traditional name: 6-chloro-2,3-dihydro-1,4-benzodioxine
• Synonyms: 6-chloro-2,3-dihydro-1,4-benzodioxine; 6-Chloro-2,3-dihydrobenzo[b][1,4]dioxine

Database IDs

• CAS Number: 57744-68-0
• MDL Number: MFCD16622016
• PubChem SID: 164313310
• PubChem CID: 10654744

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.090423
• LogD (pH = 7.4): 2.090423
• Log P: 2.090423
• Molar Refractivity: 41.8202 cm^3
• Polarizability: 16.532022 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.851

Product Information

• Purity: 95%; 95+%