6,8-bis(chloromethyl)-3,4-dihydro-2H-1-benzopyran

• ChemBase ID: 261666
• Molecular Formular: C11H12Cl2O
• Molecular Mass: 231.11838
• Monoisotopic Mass: 230.02652036
• SMILES: c1(c2c(cc(c1)CCl)CCCO2)CCl
• Canonical SMILES: ClCc1cc(CCl)c2c(c1)CCCO2
• InChI: InChI=1S/C11H12Cl2O/c12-6-8-4-9-2-1-3-14-11(9)10(5-8)7-13/h4-5H,1-3,6-7H2
• InChIKey: DFRZTGYWHPDJMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-bis(chloromethyl)-3,4-dihydro-2H-1-benzopyran
• IUPAC Traditional name: 6,8-bis(chloromethyl)-3,4-dihydro-2H-1-benzopyran
• Synonyms: 6,8-bis(chloromethyl)-3,4-dihydro-2H-1-benzopyran

Database IDs

• MDL Number: MFCD12912948
• PubChem SID: 164317576
• PubChem CID: 45791863

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.474516
• LogD (pH = 7.4): 3.474516
• Log P: 3.474516
• Molar Refractivity: 60.1656 cm^3
• Polarizability: 23.058811 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.729

Product Information

• Purity: 95%