1,4-dibromo-2,5-bis(decyloxy)benzene

• ChemBase ID: 152978
• Molecular Formular: C26H44Br2O2
• Molecular Mass: 548.43436
• Monoisotopic Mass: 546.17080465
• SMILES: CCCCCCCCCCOc1cc(c(cc1Br)OCCCCCCCCCC)Br
• Canonical SMILES: CCCCCCCCCCOc1cc(Br)c(cc1Br)OCCCCCCCCCC
• InChI: InChI=1S/C26H44Br2O2/c1-3-5-7-9-11-13-15-17-19-29-25-21-24(28)26(22-23(25)27)30-20-18-16-14-12-10-8-6-4-2/h21-22H,3-20H2,1-2H3
• InChIKey: JFMBJLMINSDIQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dibromo-2,5-bis(decyloxy)benzene
• IUPAC Traditional name: 1,4-dibromo-2,5-bis(decyloxy)benzene
• Synonyms: 1,4-Dibromo-2,5-bis(decyloxy)benzene; 1,4-二溴-2,5-二(癸氧基)苯

Database IDs

• CAS Number: 152269-98-2
• MDL Number: MFCD04039967
• PubChem SID: 162247119; 24880924
• PubChem CID: 5156492

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 11.178031
• LogD (pH = 7.4): 11.178031
• Log P: 11.178031
• Molar Refractivity: 137.1892 cm^3
• Polarizability: 53.934643 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 72-76 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: (Br)2C6H2[O(CH2)9CH3]2

DETAILS

Sigma Aldrich - 578371

Packaging
5 g in glass bottle