1-(5-fluoro-2-hydroxy-3-nitrophenyl)ethan-1-one

• ChemBase ID: 149405
• Molecular Formular: C8H6FNO4
• Molecular Mass: 199.1359432
• Monoisotopic Mass: 199.0280859
• SMILES: CC(=O)c1cc(cc(c1O)[N+](=O)[O-])F
• Canonical SMILES: Fc1cc([N+](=O)[O-])c(c(c1)C(=O)C)O
• InChI: InChI=1S/C8H6FNO4/c1-4(11)6-2-5(9)3-7(8(6)12)10(13)14/h2-3,12H,1H3
• InChIKey: YVTPUCHIOSGVSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-fluoro-2-hydroxy-3-nitrophenyl)ethan-1-one
• IUPAC Traditional name: 1-(5-fluoro-2-hydroxy-3-nitrophenyl)ethanone
• Synonyms: 5′-Fluoro-2′-hydroxy-3′-nitroacetophenone; 5'-氟-2'-羟基-3'-硝基乙酰苯

Database IDs

• CAS Number: 70978-39-1
• MDL Number: MFCD03094007
• PubChem SID: 24878711; 162243570
• PubChem CID: 2758984

CALCULATED PROPERTIES

• Acid pKa: 6.926968
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9442452
• LogD (pH = 7.4): 1.3753304
• Log P: 1.9600141
• Molar Refractivity: 45.9828 cm^3
• Polarizability: 16.459602 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87-90 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: FC6H2(OH)(NO2)COCH3

DETAILS

Sigma Aldrich - 543780

Packaging
1 g in glass bottle