1-[(11-bromoundecyl)sulfanyl]ethan-1-one

• ChemBase ID: 142812
• Molecular Formular: C13H25BrOS
• Molecular Mass: 309.306
• Monoisotopic Mass: 308.08094842
• SMILES: CC(=O)SCCCCCCCCCCCBr
• Canonical SMILES: BrCCCCCCCCCCCSC(=O)C
• InChI: InChI=1S/C13H25BrOS/c1-13(15)16-12-10-8-6-4-2-3-5-7-9-11-14/h2-12H2,1H3
• InChIKey: JEDBIVNXPYJQIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(11-bromoundecyl)sulfanyl]ethan-1-one
• IUPAC Traditional name: 1-[(11-bromoundecyl)sulfanyl]ethanone
• Synonyms: Thioacetic acid S-(11-bromoundecyl) ester; S-(11-Bromoundecyl) thioacetate; S-(11-溴十一烷基)硫代乙酸酯

Database IDs

• CAS Number: 947150-46-1
• MDL Number: MFCD12546052
• PubChem SID: 162237038
• PubChem CID: 71310784

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.112688
• LogD (pH = 7.4): 5.112688
• Log P: 5.112688
• Molar Refractivity: 77.8015 cm^3
• Polarizability: 30.462942 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 0.500 g/mL at 25 °C
• Refractive Index: n20/D 1.496

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 3082
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 41-50/53
• Safety Statements: 26-39-60-61
• GHS Pictograms: GHS05; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H318-H410
• GHS Precautionary statements: P273-P280-P305 + P351 + P338-P501
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3082 9/PG 3

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C13H25BrOS

DETAILS

Sigma Aldrich - 706930

Packaging
1 g in glass bottle
Protocols & Applications
Thioacetate Deprotection Procedure