1,4-bis(chloromethyl)-2,5-bis(octyloxy)benzene

• ChemBase ID: 150591
• Molecular Formular: C24H40Cl2O2
• Molecular Mass: 431.4792
• Monoisotopic Mass: 430.24053588
• SMILES: CCCCCCCCOc1cc(c(cc1CCl)OCCCCCCCC)CCl
• Canonical SMILES: ClCc1cc(OCCCCCCCC)c(cc1OCCCCCCCC)CCl
• InChI: InChI=1S/C24H40Cl2O2/c1-3-5-7-9-11-13-15-27-23-17-22(20-26)24(18-21(23)19-25)28-16-14-12-10-8-6-4-2/h17-18H,3-16,19-20H2,1-2H3
• InChIKey: MPZDRVMBDAPSSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-bis(chloromethyl)-2,5-bis(octyloxy)benzene
• IUPAC Traditional name: 1,4-bis(chloromethyl)-2,5-bis(octyloxy)benzene
• Synonyms: 2,5-Bis(chloromethyl)1,4-bis(octyloxy)benzene; 2,5-双(氯甲基)-1,4-双(辛氧基)苯

Database IDs

• CAS Number: 174230-68-3
• MDL Number: MFCD03427157
• PubChem SID: 24879166; 162244752
• PubChem CID: 3625609

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 9.036735
• LogD (pH = 7.4): 9.036735
• Log P: 9.036735
• Molar Refractivity: 123.2734 cm^3
• Polarizability: 48.45005 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 79-83 °C(lit.)

Safety Information

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

Product Information

• Purity: 97%
• Linear Formula: (ClCH2)2C6H2[O(CH2)7CH3]2

DETAILS

Sigma Aldrich - 555053

Application
Conducting polymer precursor for synthesis of substituted PPV.
Packaging
1 g in glass bottle