5-(chloromethyl)-2H-1,3-benzodioxole

• ChemBase ID: 8561
• Molecular Formular: C8H7ClO2
• Molecular Mass: 170.59298
• Monoisotopic Mass: 170.01345714
• SMILES: C(Cl)c1cc2c(cc1)OCO2
• Canonical SMILES: ClCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C8H7ClO2/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-3H,4-5H2
• InChIKey: DWSUJONSJJTODA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-2H-1,3-benzodioxole
• IUPAC Traditional name: 5-(chloromethyl)-2H-1,3-benzodioxole
• Synonyms: 5-(Chloromethyl)benzo[d][1,3]dioxole; 5-(Chloromethyl)-1,3-benzodioxole; 3,4-Methylenedioxybenzyl chloride (50% by weight in methylene chloride)

Database IDs

• CAS Number: 20850-43-5
• MDL Number: MFCD00044328
• PubChem SID: 160971868
• PubChem CID: 88713

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1837213
• LogD (pH = 7.4): 2.1837213
• Log P: 2.1837213
• Molar Refractivity: 41.6918 cm^3
• Polarizability: 16.483854 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 97-100°C/1mm

Safety Information

• Storage Warning: IRRITANT, MOISTURE SENSITIVE, LACHRYMATOR; Irritant/Lachrymatory/Moisture Sensitive
• TSCA Listed: false

Product Information

• Purity: 98%