(2-fluoro-4-nitrophenyl)methanol

• ChemBase ID: 61584
• Molecular Formular: C7H6FNO3
• Molecular Mass: 171.1258432
• Monoisotopic Mass: 171.03317128
• SMILES: [N+](=O)(c1cc(c(cc1)CO)F)[O-]
• Canonical SMILES: OCc1ccc(cc1F)[N+](=O)[O-]
• InChI: InChI=1S/C7H6FNO3/c8-7-3-6(9(11)12)2-1-5(7)4-10/h1-3,10H,4H2
• InChIKey: XYGZVFTWIGGORD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-fluoro-4-nitrophenyl)methanol
• IUPAC Traditional name: (2-fluoro-4-nitrophenyl)methanol
• Synonyms: 2-Fluoro-4-nitrobenzyl alcohol; 3-Fluoro-4-(hydroxymethyl)nitrobenzene; (2-Fluoro-4-nitrophenyl)methanol; 2-Fluoro-4-nitrobenzyl alcohol; (2-Fluoro-4-nitrophenyl)methanol

Database IDs

• CAS Number: 660432-43-9
• MDL Number: MFCD11110168
• PubChem SID: 162027325
• PubChem CID: 17981733

CALCULATED PROPERTIES

• Acid pKa: 14.228968
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2885822
• LogD (pH = 7.4): 1.2885821
• Log P: 1.2885822
• Molar Refractivity: 39.4108 cm^3
• Polarizability: 14.493737 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105 °C; 103-105°C; 103-105°C

Safety Information

• Storage Warning: Harmful; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: >95%; 97%