2-(chloromethyl)-2,3-dihydro-1,4-benzodioxine

• ChemBase ID: 13483
• Molecular Formular: C9H9ClO2
• Molecular Mass: 184.61956
• Monoisotopic Mass: 184.02910721
• SMILES: c1ccc2c(c1)OC(CO2)CCl
• Canonical SMILES: ClCC1COc2c(O1)cccc2
• InChI: InChI=1S/C9H9ClO2/c10-5-7-6-11-8-3-1-2-4-9(8)12-7/h1-4,7H,5-6H2
• InChIKey: AYPKYQSHFKQVDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-2,3-dihydro-1,4-benzodioxine
• IUPAC Traditional name: 2-(chloromethyl)-2,3-dihydro-1,4-benzodioxine
• Synonyms: 2-(chloromethyl)-2,3-dihydro-1,4-benzodioxine; 2-Chloromethyl-2,3-dihydro-benzo[1,4]dioxine; 2-Chloromethyl-1,4-benzodioxane; 2-氯甲基-1,4-苯并二噁烷

Database IDs

• CAS Number: 2164-33-2
• EC Number: 218-502-5
• MDL Number: MFCD00014666
• Beilstein Number: 150153
• PubChem SID: 160976790
• PubChem CID: 95320

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2106352
• LogD (pH = 7.4): 2.2106352
• Log P: 2.2106352
• Molar Refractivity: 46.0289 cm^3
• Polarizability: 18.320662 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 96°C/0.4mm
• Refractive Index: 1.5540
• Partition Coefficient: 2.139

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false; 否

Product Information

• Purity: 95+%; 97%