1,2-dichloro-3-[4-(chloromethyl)phenoxy]benzene

• ChemBase ID: 279123
• Molecular Formular: C13H9Cl3O
• Molecular Mass: 287.56896
• Monoisotopic Mass: 285.97189795
• SMILES: c1(c(Oc2ccc(cc2)CCl)cccc1Cl)Cl
• Canonical SMILES: ClCc1ccc(cc1)Oc1cccc(c1Cl)Cl
• InChI: InChI=1S/C13H9Cl3O/c14-8-9-4-6-10(7-5-9)17-12-3-1-2-11(15)13(12)16/h1-7H,8H2
• InChIKey: LGEMYGHPBRACIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dichloro-3-[4-(chloromethyl)phenoxy]benzene
• IUPAC Traditional name: 1,2-dichloro-3-[4-(chloromethyl)phenoxy]benzene
• Synonyms: 1,2-dichloro-3-[4-(chloromethyl)phenoxy]benzene

Database IDs

• MDL Number: MFCD11190593
• PubChem SID: 164335033
• PubChem CID: 28946595

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.2688646
• LogD (pH = 7.4): 5.2688646
• Log P: 5.2688646
• Molar Refractivity: 71.7753 cm^3
• Polarizability: 28.123657 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): 5.878

Product Information

• Purity: 95%