N-[(2-chloro-6-fluorophenyl)methylidene]hydroxylamine

• ChemBase ID: 100303
• Molecular Formular: C7H5ClFNO
• Molecular Mass: 173.5721032
• Monoisotopic Mass: 173.00436969
• SMILES: Fc1cccc(c1/C=N/O)Cl
• Canonical SMILES: O/N=C/c1c(F)cccc1Cl
• InChI: InChI=1S/C7H5ClFNO/c8-6-2-1-3-7(9)5(6)4-10-11/h1-4,11H
• InChIKey: OBJHLLOVMKKXDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chloro-6-fluorophenyl)methylidene]hydroxylamine; (E)-N-[(2-chloro-6-fluorophenyl)methylidene]hydroxylamine
• IUPAC Traditional name: N-[(2-chloro-6-fluorophenyl)methylidene]hydroxylamine; (E)-N-[(2-chloro-6-fluorophenyl)methylidene]hydroxylamine
• Synonyms: 2-Chloro-6-fluorobenzaldoxime, tech; 2-Chloro-6-fluorobenzaldoxime; 2-氯-6-氟苯甲醛肟

Database IDs

• CAS Number: 443-33-4
• EC Number: 207-135-6
• MDL Number: MFCD00837704
• Beilstein Number: 3247886
• PubChem SID: 24883747; 162086455
• PubChem CID: 7329318

CALCULATED PROPERTIES

• Acid pKa: 7.172575
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4328785
• LogD (pH = 7.4): 2.015583
• Log P: 2.4419746
• Molar Refractivity: 41.4849 cm^3
• Polarizability: 15.231994 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125-127°C; 129-133 °C(lit.); 133-134°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-36; 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319; H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H5ClFNO

DETAILS

Sigma Aldrich - 650323

Packaging
1, 5 g in glass bottle