2,5-dibromo-4-(decyloxy)phenol

• ChemBase ID: 139600
• Molecular Formular: C16H24Br2O2
• Molecular Mass: 408.16856
• Monoisotopic Mass: 406.01430401
• SMILES: CCCCCCCCCCOc1cc(c(cc1Br)O)Br
• Canonical SMILES: CCCCCCCCCCOc1cc(Br)c(cc1Br)O
• InChI: InChI=1S/C16H24Br2O2/c1-2-3-4-5-6-7-8-9-10-20-16-12-13(17)15(19)11-14(16)18/h11-12,19H,2-10H2,1H3
• InChIKey: SSEJKDGLNTZULX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dibromo-4-(decyloxy)phenol
• IUPAC Traditional name: 2,5-dibromo-4-(decyloxy)phenol
• Synonyms: 2,5-Dibromo-4-(decyloxy)phenol; 2,5-二溴-4-(癸氧基)苯酚

Database IDs

• CAS Number: 870703-49-4
• MDL Number: MFCD05664374
• PubChem SID: 24882303; 162233848
• PubChem CID: 16217643

CALCULATED PROPERTIES

• Acid pKa: 7.931376
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 7.0392303
• LogD (pH = 7.4): 6.9296665
• Log P: 7.0408254
• Molar Refractivity: 91.2273 cm^3
• Polarizability: 35.636036 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 62-66 °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: 99%
• Linear Formula: Br2C6H2(OH)O(CH2)9CH3

DETAILS

Sigma Aldrich - 630543

Packaging
1 g in glass bottle