1-[2,2-dichloro-1-(4-methoxyphenyl)ethenyl]-4-methoxybenzene

• ChemBase ID: 158788
• Molecular Formular: C16H14Cl2O2
• Molecular Mass: 309.18716
• Monoisotopic Mass: 308.03708505
• SMILES: COc1ccc(cc1)C(=C(Cl)Cl)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=C(Cl)Cl)c1ccc(cc1)OC
• InChI: InChI=1S/C16H14Cl2O2/c1-19-13-7-3-11(4-8-13)15(16(17)18)12-5-9-14(20-2)10-6-12/h3-10H,1-2H3
• InChIKey: YCRYSVKEWAWTGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2,2-dichloro-1-(4-methoxyphenyl)ethenyl]-4-methoxybenzene
• IUPAC Traditional name: DMDE
• Synonyms: p,p′-Methoxychlor-olefin; p,p′-甲氧氯-烯烃

Database IDs

• CAS Number: 2132-70-9
• MDL Number: MFCD00155432
• PubChem SID: 162252923
• PubChem CID: 75048

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.5821323
• LogD (pH = 7.4): 4.5821323
• Log P: 4.5821323
• Molar Refractivity: 102.623 cm^3
• Polarizability: 32.133106 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: analytical standard
• Packaging: ampule of 50 mg
• Empirical Formula (Hill Notation): C16H14Cl2O2