O-[(pentafluorophenyl)methyl]hydroxylamine hydrochloride

• ChemBase ID: 7548
• Molecular Formular: C7H5ClF5NO
• Molecular Mass: 249.565716
• Monoisotopic Mass: 248.99798257
• SMILES: c1(c(c(c(c(c1F)CON)F)F)F)F.Cl
• Canonical SMILES: NOCc1c(F)c(F)c(c(c1F)F)F.Cl
• InChI: InChI=1S/C7H4F5NO.ClH/c8-3-2(1-14-13)4(9)6(11)7(12)5(3)10;/h1,13H2;1H
• InChIKey: HVMVKNXIMUCYJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: O-[(pentafluorophenyl)methyl]hydroxylamine hydrochloride
• IUPAC Traditional name: O-[(pentafluorophenyl)methyl]hydroxylamine hydrochloride
• Synonyms: PFBHA·HCl; O-(2,3,4,5,6-Pentafluorobenzyl)hydroxylamine hydrochloride; 1-[(Aminooxy)methyl]-2,3,4,5,6-pentafluorobenzene hydrochloride; O-(Pentafluorobenzyl)hydroxylamine hydrochloride 97%; O-(2,3,4,5,6-Pentafluorobenzyl)hydroxylamine hydrochloride; O-(2,3,4,5,6-PENTAFLUORO-BENZYL)HYDROXYLAMINE HYDROCHLORIDE; O-(2,3,4,5,6-五氟苄基)羟胺 盐酸盐; O-(2,3,4,5,6-五氟苄基)羟胺盐酸盐

Database IDs

• CAS Number: 57981-02-9
• EC Number: 261-057-7
• MDL Number: MFCD00012953
• Beilstein Number: 4031190
• PubChem SID: 160970855; 24851655; 24887043
• PubChem CID: 122307

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0678637
• LogD (pH = 7.4): 2.0753508
• Log P: 2.075447
• Molar Refractivity: 38.0256 cm^3
• Polarizability: 13.599472 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble5%, clear
• Melting Point: 212-218 °C; 220-223°C (sublimes); 227 °C (subl.)(lit.); 227°C; ca 215°C subl.

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98%; ≥99.0% (AT); 97%; 99+%
• Grade: for GC derivatization
• Linear Formula: C6F5CH2ONH2·HCl

DETAILS

MP Biomedicals - 02156092

Hydrochloride
Crystalline

Apollo Scientific Ltd - PC0810

J. Chromatogr. Sci., 1975,114,81: Derivatisingagent for Electron-Capture detection of steriods.

Sigma Aldrich - 194484

Application
Derivatization reagent for volatile aldehydes via their PFP-hydroxylamines for GC analysis with EC and MS detection.1
Useful reagent for the detection of carbonyl-containing compounds by GC, GC-MS, and other methods.
Packaging
1 g in glass bottle
250 mg in glass bottle

Sigma Aldrich - 76735

Other Notes
Sensitive derivatizing agent for electron capture gas chromatographic analysis of carbonyl-containing compounds: keto steroids and carbohydrates 1

REFERENCES

• Very sensitive reagent for derivatization of steroids for GC: J. Chromat. Sci., 13, 97 (1975); J. Chromat., 114, 81 (1975).