N,N-bis[(2-chloro-6-fluorophenyl)methyl]hydroxylamine

• ChemBase ID: 6814
• Molecular Formular: C14H11Cl2F2NO
• Molecular Mass: 318.1460464
• Monoisotopic Mass: 317.01857578
• SMILES: c1cc(c(c(c1)Cl)CN(Cc1c(cccc1Cl)F)O)F
• Canonical SMILES: ON(Cc1c(F)cccc1Cl)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C14H11Cl2F2NO/c15-11-3-1-5-13(17)9(11)7-19(20)8-10-12(16)4-2-6-14(10)18/h1-6,20H,7-8H2
• InChIKey: MIUDTZXWNHEWKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-bis[(2-chloro-6-fluorophenyl)methyl]hydroxylamine
• IUPAC Traditional name: N,N-bis[(2-chloro-6-fluorophenyl)methyl]hydroxylamine
• Synonyms: N,N-Bis(2-chloro-6-fluorobenzyl)hydroxylamine; N,N-Bis(2-chloro-6-fluorobenzyl)hydroxylamine 97%

Database IDs

• CAS Number: 175136-75-1
• MDL Number: MFCD00052426
• PubChem SID: 160970121
• PubChem CID: 2736012

CALCULATED PROPERTIES

• Acid pKa: 15.295122
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.367713
• LogD (pH = 7.4): 4.3677135
• Log P: 4.3677135
• Molar Refractivity: 75.7256 cm^3
• Polarizability: 28.947227 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169-171°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 97%