1-chloro-4-fluoro-2-nitrobenzene

• ChemBase ID: 11876
• Molecular Formular: C6H3ClFNO2
• Molecular Mass: 175.5449232
• Monoisotopic Mass: 174.98363424
• SMILES: c1(ccc(c(c1)[N+](=O)[O-])Cl)F
• Canonical SMILES: Fc1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C6H3ClFNO2/c7-5-2-1-4(8)3-6(5)9(10)11/h1-3H
• InChIKey: DVXDJQKEEKXJBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-fluoro-2-nitrobenzene
• IUPAC Traditional name: 1-chloro-4-fluoro-2-nitrobenzene
• Synonyms: 2-Chloro-5-fluoronitrobenzene; 2-Chloro-5-fluoronitrobenzene; 2-Chloro-5-fluoronitrobenzene; 1-Chloro-4-fluoro-2-nitrobenzene; 1-Chloro-4-fluoro-2-nitrobenzene; 2-Chloro-5-fluoronitrobenzene 99%; 2-氯-5-氟硝基苯; 1-氯-4-氟-2-硝基苯

Database IDs

• CAS Number: 345-17-5
• EC Number: 206-456-9
• MDL Number: MFCD00084853
• Beilstein Number: 2094191
• PubChem SID: 24862926; 160975183
• PubChem CID: 67659

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6599767
• LogD (pH = 7.4): 2.6599767
• Log P: 2.6599767
• Molar Refractivity: 37.3997 cm^3
• Polarizability: 13.999351 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37-39°C; 37-40 °C(lit.); 38°C
• Boiling Point: 237-239°C; 238 °C(lit.); 238°C
• Flash Point: >110°C(230°F); 109 °C; 228.2 °F

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Toxic (T); Harmful (Xn)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38; 24/25-33-36/38
• Safety Statements: 26-28-36/37-45; 26-36
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H311-H315-H319-H373; H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P260-P301+P310-P305+P351+P338-P361-P405-P501A; P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%; 98+%; 99%
• Linear Formula: ClC6H3(F)NO2

DETAILS

Sigma Aldrich - 368709

Packaging
5 g in glass bottle