(bromodifluoromethyl)triphenyl-λ5-phosphane hydrobromide

• ChemBase ID: 138559
• Molecular Formular: C19H16Br2F2P
• Molecular Mass: 473.1089074
• Monoisotopic Mass: 470.93244258
• SMILES: c1ccc(cc1)P(c1ccccc1)(c1ccccc1)C(F)(F)Br.Br
• Canonical SMILES: FC(P(c1ccccc1)(c1ccccc1)c1ccccc1)(Br)F.Br
• InChI: InChI=1S/C19H16BrF2P.BrH/c20-19(21,22)23(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;/h1-15,23H;1H
• InChIKey: XRWNMWRQJDMPFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (bromodifluoromethyl)triphenyl-λ^5-phosphane hydrobromide
• IUPAC Traditional name: (bromodifluoromethyl)triphenyl-λ^5-phosphane hydrobromide
• Synonyms: (Bromodifluoromethyl)triphenylphosphonium bromide; (溴二氟甲基)三苯基溴化磷

Database IDs

• CAS Number: 58201-66-4
• MDL Number: MFCD00191843
• PubChem SID: 162232813
• PubChem CID: 71310155

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.6004
• LogD (pH = 7.4): 6.6004
• Log P: 6.6004
• Molar Refractivity: 95.8419 cm^3
• Polarizability: 36.837288 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

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): C19H17Br2F2P