1-chloro-2-fluoro-3-nitro-5-(trifluoromethyl)benzene

• ChemBase ID: 7445
• Molecular Formular: C7H2ClF4NO2
• Molecular Mass: 243.5428928
• Monoisotopic Mass: 242.97101887
• SMILES: c1(c(c(cc(c1)C(F)(F)F)Cl)F)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(cc(c1F)Cl)C(F)(F)F
• InChI: InChI=1S/C7H2ClF4NO2/c8-4-1-3(7(10,11)12)2-5(6(4)9)13(14)15/h1-2H
• InChIKey: JVOKKJHIEVEFEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-fluoro-3-nitro-5-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-chloro-2-fluoro-3-nitro-5-(trifluoromethyl)benzene
• Synonyms: 3-Chloro-5-nitro-alpha,alpha,alpha,4-tetrafluorotoluene; 3-Chloro-4-fluoro-5-nitrobenzotrifluoride; 3-Chloro-4-fluoro-5-nitrobenzotrifluoride; 3-氯-4-氟-5-硝基三氟甲苯

Database IDs

• CAS Number: 101646-02-0
• MDL Number: MFCD00674108
• Beilstein Number: 5436538
• PubChem SID: 160970752; 24870374
• PubChem CID: 2736565

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.537825
• LogD (pH = 7.4): 3.537825
• Log P: 3.537825
• Molar Refractivity: 43.3734 cm^3
• Polarizability: 15.656431 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 200 °C(lit.); 200°C; 200°C
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.607; 1.607 g/mL at 25 °C(lit.); 1.61
• Refractive Index: 1.482; 1.4820; n20/D 1.482(lit.)

Safety Information

• Storage Warning: Irritant; IRRITANT-HARMFUL
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: UN2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• 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: H311-H302-H332-H315-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280H-P305+P351+P338-P309-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%; 99%
• Linear Formula: ClC6H2(F)(NO2)CF3

DETAILS

Sigma Aldrich - 466972

Packaging
1, 5 g in glass bottle