1,4-bis(chloromethyl)-2-[(3,7-dimethyloctyl)oxy]-5-methoxybenzene

• ChemBase ID: 146184
• Molecular Formular: C19H30Cl2O2
• Molecular Mass: 361.3463
• Monoisotopic Mass: 360.16228556
• SMILES: CC(C)CCCC(C)CCOc1cc(c(cc1CCl)OC)CCl
• Canonical SMILES: ClCc1cc(OC)c(cc1OCCC(CCCC(C)C)C)CCl
• InChI: InChI=1S/C19H30Cl2O2/c1-14(2)6-5-7-15(3)8-9-23-19-11-16(12-20)18(22-4)10-17(19)13-21/h10-11,14-15H,5-9,12-13H2,1-4H3
• InChIKey: NLOCNKYNECKGNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-bis(chloromethyl)-2-[(3,7-dimethyloctyl)oxy]-5-methoxybenzene
• IUPAC Traditional name: 1,4-bis(chloromethyl)-2-[(3,7-dimethyloctyl)oxy]-5-methoxybenzene
• Synonyms: 2,5-Bis(chloromethyl)-1-methoxy-4-(3′,7′-dimethyloctyloxy)benzene; 2,5-双(氯甲基)-1-甲氧基-4-(3′,7′-二甲基辛氧基)苯

Database IDs

• CAS Number: 174097-32-6
• MDL Number: MFCD03427076
• PubChem SID: 162240383; 24878896
• PubChem CID: 5141695

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.5085993
• LogD (pH = 7.4): 6.5085993
• Log P: 6.5085993
• Molar Refractivity: 100.093 cm^3
• Polarizability: 39.24631 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 66-69 °C(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-27-36-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 98%
• Linear Formula: (ClCH2)2C6H2(OCH3)O(CH2)2CH(CH3)(CH2)3CH(CH3)2

DETAILS

Sigma Aldrich - 546445

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