(morpholin-4-yl)(2,2,2-tribromoethoxy)phosphinoyl chloride

• ChemBase ID: 135429
• Molecular Formular: C6H10Br3ClNO3P
• Molecular Mass: 450.287261
• Monoisotopic Mass: 446.7636935
• SMILES: C1COCCN1P(=O)(OCC(Br)(Br)Br)Cl
• Canonical SMILES: BrC(COP(=O)(N1CCOCC1)Cl)(Br)Br
• InChI: InChI=1S/C6H10Br3ClNO3P/c7-6(8,9)5-14-15(10,12)11-1-3-13-4-2-11/h1-5H2
• InChIKey: LROSUTJPBMEPEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (morpholin-4-yl)(2,2,2-tribromoethoxy)phosphinoyl chloride
• IUPAC Traditional name: morpholin-4-yl(2,2,2-tribromoethoxy)phosphinoyl chloride
• Synonyms: 2,2,2-Tribromoethyl phosphoromorpholinochloridate; 2,2,2-三溴乙基磷吗啉氯化物

Database IDs

• CAS Number: 57575-15-2
• EC Number: 260-819-6
• MDL Number: MFCD00006165
• PubChem SID: 162229703
• PubChem CID: 3034447

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8035035
• LogD (pH = 7.4): 1.8035035
• Log P: 1.8035035
• Molar Refractivity: 71.4892 cm^3
• Polarizability: 28.19934 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80-83 °C(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 20/21/22-34
• Safety Statements: 26-27-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H314-H332
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Empirical Formula (Hill Notation): C6H10Br3ClNO3P