1-(difluoromethoxy)-4-nitrobenzene

• ChemBase ID: 9618
• Molecular Formular: C7H5F2NO3
• Molecular Mass: 189.1163064
• Monoisotopic Mass: 189.02374947
• SMILES: c1cc(ccc1[N+](=O)[O-])OC(F)F
• Canonical SMILES: FC(Oc1ccc(cc1)[N+](=O)[O-])F
• InChI: InChI=1S/C7H5F2NO3/c8-7(9)13-6-3-1-5(2-4-6)10(11)12/h1-4,7H
• InChIKey: SVGGBARCOQPYMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(difluoromethoxy)-4-nitrobenzene
• IUPAC Traditional name: 1-(difluoromethoxy)-4-nitrobenzene
• Synonyms: 4-(Difluoromethoxy)nitrobenzene 98%; 4-(Difluoromethoxy)nitrobenzene; 4-(Difluoromethoxy)nitrobenzene; 1-Difluoromethoxy-4-nitrobenzene; 1-(difluoromethoxy)-4-nitrobenzene; 4-(二氟甲氧基)硝基苯; 1-二氟甲氧基-4-硝基苯

Database IDs

• CAS Number: 1544-86-1
• MDL Number: MFCD00085009
• PubChem SID: 24878521; 160972925
• PubChem CID: 2737014

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.682317
• LogD (pH = 7.4): 2.682317
• Log P: 2.682317
• Molar Refractivity: 38.8506 cm^3
• Polarizability: 14.484609 Å^3
• Polar Surface Area: 52.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 33-35°C; 33-35°C; 33-39°C; 37-40 °C(lit.); 73 - 78°C
• Boiling Point: 108-110°C/1.5mm; 108-110°C/1.5mm
• Hydrophobicity(logP): 2.55

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/38; 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H311-H332-H315-H319; H302-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P361-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: F2CHOC6H4NO2

DETAILS

Sigma Aldrich - 541141

Packaging
1 g in glass bottle