8-bromooctan-1-ol

• ChemBase ID: 151512
• Molecular Formular: C8H17BrO
• Molecular Mass: 209.12398
• Monoisotopic Mass: 208.04627716
• SMILES: C(CCCCBr)CCCO
• Canonical SMILES: OCCCCCCCCBr
• InChI: InChI=1S/C8H17BrO/c9-7-5-3-1-2-4-6-8-10/h10H,1-8H2
• InChIKey: GMXIEASXPUEOTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromooctan-1-ol
• IUPAC Traditional name: 8-bromooctan-1-ol
• Synonyms: Octamethylene bromohydrin; 8-Bromo-1-octanol; 8-溴辛醇; 8-溴-1-辛醇

Database IDs

• CAS Number: 50816-19-8
• EC Number: 256-785-7
• MDL Number: MFCD00010388
• Beilstein Number: 1900837
• PubChem SID: 24850724; 24857705; 162245665
• PubChem CID: 162607

CALCULATED PROPERTIES

• Acid pKa: 16.843943
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.687005
• LogD (pH = 7.4): 2.687005
• Log P: 2.687005
• Molar Refractivity: 48.5021 cm^3
• Polarizability: 18.78007 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 79-80 °C/0.07 mmHg(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 1.22 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.480; n20/D 1.480(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (GC); 95%
• Grade: purum
• Linear Formula: Br(CH2)8OH

DETAILS

Sigma Aldrich - 294144

Packaging
1, 5 g in glass bottle