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

• ChemBase ID: 262761
• Molecular Formular: C10H10Cl2O
• Molecular Mass: 217.0918
• Monoisotopic Mass: 216.0108703
• SMILES: c12c(cc(cc1CCCO2)CCl)Cl
• Canonical SMILES: ClCc1cc2CCCOc2c(c1)Cl
• InChI: InChI=1S/C10H10Cl2O/c11-6-7-4-8-2-1-3-13-10(8)9(12)5-7/h4-5H,1-3,6H2
• InChIKey: UUSCXMZWCQVSOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12913240
• PubChem SID: 164318671
• PubChem CID: 45792151

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4913185
• LogD (pH = 7.4): 3.4913185
• Log P: 3.4913185
• Molar Refractivity: 55.1035 cm^3
• Polarizability: 21.295366 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.02

Product Information

• Purity: 95%