[(2S)-3-hydroxy-2-methylpropyl]triphenylphosphanium bromide

• ChemBase ID: 137264
• Molecular Formular: C22H24BrOP
• Molecular Mass: 415.303121
• Monoisotopic Mass: 414.07481402
• SMILES: C[C@@H](CO)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
• Canonical SMILES: OC[C@@H](C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C.[Br-]
• InChI: InChI=1S/C22H24OP.BrH/c1-19(17-23)18-24(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22;/h2-16,19,23H,17-18H2,1H3;1H/q+1;/p-1/t19-;/m0./s1
• InChIKey: KLRCNKUKJUSLOA-FYZYNONXSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S)-3-hydroxy-2-methylpropyl]triphenylphosphanium bromide
• IUPAC Traditional name: [(2S)-3-hydroxy-2-methylpropyl]triphenylphosphanium bromide
• Synonyms: (S)-(-)-(3-Hydroxy-2-methylpropyl)triphenylphosphonium bromide; (S)-(-)-(3-羟基-2-甲基丙基)三苯基溴化膦

Database IDs

• CAS Number: 81658-46-0
• MDL Number: MFCD00064581
• Beilstein Number: 4732593
• PubChem SID: 162231528
• PubChem CID: 22866139

CALCULATED PROPERTIES

• Acid pKa: 15.378409
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.476972
• LogD (pH = 7.4): 4.476972
• Log P: 4.476972
• Molar Refractivity: 102.7953 cm^3
• Polarizability: 40.53263 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C22H24BrOP