1-(difluoromethoxy)-3-nitrobenzene

• ChemBase ID: 9629
• Molecular Formular: C7H5F2NO3
• Molecular Mass: 189.1163064
• Monoisotopic Mass: 189.02374947
• SMILES: c1ccc(cc1[N+](=O)[O-])OC(F)F
• Canonical SMILES: FC(Oc1cccc(c1)[N+](=O)[O-])F
• InChI: InChI=1S/C7H5F2NO3/c8-7(9)13-6-3-1-2-5(4-6)10(11)12/h1-4,7H
• InChIKey: NYVCZALWNPMMSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(difluoromethoxy)-3-nitrobenzene
• IUPAC Traditional name: 1-(difluoromethoxy)-3-nitrobenzene
• Synonyms: 3-(Difluoromethoxy)nitrobenzene; 3-(Difluoromethoxy)nitrobenzene; alpha,alpha-Difluoro-3-nitroanisole; Difluoromethyl 3-nitrophenyl ether; 3-(Difluoromethoxy)nitrobenzene 98%; 1-Difluoromethoxy-3-nitrobenzene; 3-(二氟甲氧基)硝基苯; 1-二氟甲氧基-3-硝基苯

Database IDs

• CAS Number: 22236-07-3
• MDL Number: MFCD03407974
• PubChem SID: 24878633; 160972936
• PubChem CID: 2774117

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: 39.8548 cm^3
• Polarizability: 14.485151 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 240-242 °C(lit.); 240-242°C; 240-242°C
• Flash Point: >110°C(230°F); 110 °C; 110°C; 230 °F
• Density: 1.391; 1.391 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.502(lit.)

Safety Information

• Storage Warning: Harmful/Irritant/Moisture Sensitive/Store under Argon; IRRITANT
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/38; 36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H311-H332-H315-H319; H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P361-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

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

DETAILS

Sigma Aldrich - 542784

Packaging
5, 25 g in glass bottle