7-chloro-5-(chloromethyl)-2-methyl-2,3-dihydro-1-benzofuran

• ChemBase ID: 259596
• Molecular Formular: C10H10Cl2O
• Molecular Mass: 217.0918
• Monoisotopic Mass: 216.0108703
• SMILES: c12c(cc(cc2Cl)CCl)CC(O1)C
• Canonical SMILES: ClCc1cc2CC(Oc2c(c1)Cl)C
• InChI: InChI=1S/C10H10Cl2O/c1-6-2-8-3-7(5-11)4-9(12)10(8)13-6/h3-4,6H,2,5H2,1H3
• InChIKey: BWNOBYIFQYAFPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-5-(chloromethyl)-2-methyl-2,3-dihydro-1-benzofuran
• IUPAC Traditional name: 7-chloro-5-(chloromethyl)-2-methyl-2,3-dihydro-1-benzofuran
• Synonyms: 7-chloro-5-(chloromethyl)-2-methyl-2,3-dihydro-1-benzofuran

Database IDs

• MDL Number: MFCD11858105
• PubChem SID: 164315506
• PubChem CID: 45791433

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4633248
• LogD (pH = 7.4): 3.4633248
• Log P: 3.4633248
• Molar Refractivity: 54.9213 cm^3
• Polarizability: 21.293947 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.13

Product Information

• Purity: 95%