N-[(4-fluorophenyl)methylidene]hydroxylamine

• ChemBase ID: 100052
• Molecular Formular: C7H6FNO
• Molecular Mass: 139.1270432
• Monoisotopic Mass: 139.04334204
• SMILES: N(=C\c1ccc(cc1)F)/O
• Canonical SMILES: O/N=C/c1ccc(cc1)F
• InChI: InChI=1S/C7H6FNO/c8-7-3-1-6(2-4-7)5-9-10/h1-5,10H
• InChIKey: FSKSLWXDUJVTHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-fluorophenyl)methylidene]hydroxylamine
• IUPAC Traditional name: N-[(4-fluorophenyl)methylidene]hydroxylamine
• Synonyms: 4-Fluorobenzaldoxime; syn-4-Fluorobenzaldoxime; syn-4-氟苯甲醛肟

Database IDs

• CAS Number: 459-23-4
• MDL Number: MFCD00133101
• PubChem SID: 162086512
• PubChem CID: 6436078

CALCULATED PROPERTIES

• Acid pKa: 7.753815
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8354347
• LogD (pH = 7.4): 1.6795057
• Log P: 1.8379298
• Molar Refractivity: 36.6801 cm^3
• Polarizability: 13.267934 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82-85 °C(lit.)

Safety Information

• Storage Warning: Irritant
• RTECS: CU6260000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: FC6H4CH=NOH