2λ3-tribromane; tris(pyrrolidin-2-one)

• ChemBase ID: 139921
• Molecular Formular: C12H21Br3N3O3
• Molecular Mass: 495.02544
• Monoisotopic Mass: 491.91330255
• SMILES: C1CC(=O)NC1.C1CC(=O)NC1.C1CC(=O)NC1.Br[Br]Br
• Canonical SMILES: O=C1CCCN1.O=C1CCCN1.O=C1CCCN1.Br[Br]Br
• InChI: InChI=1S/3C4H7NO.Br3/c3*6-4-2-1-3-5-4;1-3-2/h3*1-3H2,(H,5,6)
• InChIKey: ZEXGBSDQKDMLBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2λ^3-tribromane; tris(pyrrolidin-2-one)
• IUPAC Traditional name: 2λ^3-tribromane; tris(pyrrolidone)
• Synonyms: PHT; Pyrrolidone hydrotribromide; 吡咯烷酮 三溴化氢盐

Database IDs

• CAS Number: 22580-55-8
• EC Number: 245-100-7
• MDL Number: MFCD10465407
• PubChem SID: 24849495; 162234168
• PubChem CID: 6409634

CALCULATED PROPERTIES

• Acid pKa: 14.745904
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.5796094
• LogD (pH = 7.4): -0.57960933
• Log P: -0.5796093
• Molar Refractivity: 22.2579 cm^3
• Polarizability: 8.598534 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88-90 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37/38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Linear Formula: (C4H7NO)3 · HBr3

DETAILS

Sigma Aldrich - 155209

Packaging
100, 500 g in glass bottle