O-[(2-chloro-4-fluorophenyl)methyl]hydroxylamine hydrochloride

• ChemBase ID: 40437
• Molecular Formular: C7H8Cl2FNO
• Molecular Mass: 212.0489232
• Monoisotopic Mass: 210.99669746
• SMILES: c1(c(ccc(c1)F)CON)Cl.Cl
• Canonical SMILES: NOCc1ccc(cc1Cl)F.Cl
• InChI: InChI=1S/C7H7ClFNO.ClH/c8-7-3-6(9)2-1-5(7)4-11-10;/h1-3H,4,10H2;1H
• InChIKey: RESSCEGDJBQHMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: O-[(2-chloro-4-fluorophenyl)methyl]hydroxylamine hydrochloride
• IUPAC Traditional name: O-[(2-chloro-4-fluorophenyl)methyl]hydroxylamine hydrochloride
• Synonyms: 1-[(Aminooxy)methyl]-2-chloro-4-fluorobenzene hydrochloride; O-(2-Chloro-4-fluorobenzyl)hydroxylamine hydrochloride

Database IDs

• MDL Number: MFCD01114574
• PubChem SID: 162045200
• PubChem CID: 18525979

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0964792
• LogD (pH = 7.4): 2.1085284
• Log P: 2.108684
• Molar Refractivity: 41.9648 cm^3
• Polarizability: 15.999415 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 180 °C; 175-180°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%