12-bromododecan-1-ol

• ChemBase ID: 2347
• Molecular Formular: C12H25BrO
• Molecular Mass: 265.2303
• Monoisotopic Mass: 264.10887742
• SMILES: OCCCCCCCCCCCCBr
• Canonical SMILES: OCCCCCCCCCCCCBr
• InChI: InChI=1S/C12H25BrO/c13-11-9-7-5-3-1-2-4-6-8-10-12-14/h14H,1-12H2
• InChIKey: ASIDMJNTHJYVQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-bromododecan-1-ol
• IUPAC Traditional name: bromo-dodecanol
• Synonyms: 12-Bromo-1-dodecanol; Bromo-Dodecanol; 12-溴-1-十二烷醇

Database IDs

• CAS Number: 3344-77-2
• MDL Number: MFCD00004754
• Beilstein Number: 1742764
• PubChem SID: 160965798; 24850273; 46507916; 24853450
• PubChem CID: 137895

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.843943
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.4652796
• LogD (pH = 7.4): 4.4652796
• Log P: 4.4652796
• Molar Refractivity: 66.9061 cm^3
• Polarizability: 26.0687 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 5.28
• LOG S: -5.63
• Solubility (Water): 6.23e-04 g/l

PROPERTIES

Physical Property

• Melting Point: 32-35 °C; 34-36 °C(lit.)
• Boiling Point: 155 °C/4 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F

Safety Information

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

Product Information

• Purity: ≥98.0% (GC); 99%
• Grade: purum
• Linear Formula: Br(CH2)12OH

DETAILS

DrugBank - DB02619

Drug information: experimental

Sigma Aldrich - 224677

Application
Synthetic building block.1
Packaging
1, 5 g in glass bottle