11-bromoundecane-1-thiol

• ChemBase ID: 141683
• Molecular Formular: C11H23BrS
• Molecular Mass: 267.26932
• Monoisotopic Mass: 266.07038374
• SMILES: C(CCCCCS)CCCCCBr
• Canonical SMILES: SCCCCCCCCCCCBr
• InChI: InChI=1S/C11H23BrS/c12-10-8-6-4-2-1-3-5-7-9-11-13/h13H,1-11H2
• InChIKey: IKVISLWYYHGTTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-bromoundecane-1-thiol
• IUPAC Traditional name: 11-bromoundecane-1-thiol
• Synonyms: 11-Bromo-1-undecanethiol; 11-溴-1-十一硫醇

Database IDs

• CAS Number: 116129-34-1
• MDL Number: MFCD12406810
• PubChem SID: 162235917
• PubChem CID: 21477418

CALCULATED PROPERTIES

• Acid pKa: 10.200824
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 5.2720723
• LogD (pH = 7.4): 5.2714434
• Log P: 5.2720804
• Molar Refractivity: 68.3337 cm^3
• Polarizability: 26.636297 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Density: 1.128 g/mL at 25 °C
• Refractive Index: n20/D 1.501

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H413
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: 99%
• Linear Formula: Br(CH2)10CH2SH

DETAILS

Sigma Aldrich - 701335

Packaging
250 mg in glass bottle