1-chloro-4-nitro-2-(trifluoromethyl)benzene

• ChemBase ID: 7627
• Molecular Formular: C7H3ClF3NO2
• Molecular Mass: 225.5524296
• Monoisotopic Mass: 224.98044068
• SMILES: C(F)(F)(F)c1cc([N+](=O)[O-])ccc1Cl
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)C(F)(F)F)Cl
• InChI: InChI=1S/C7H3ClF3NO2/c8-6-2-1-4(12(13)14)3-5(6)7(9,10)11/h1-3H
• InChIKey: HQROXDLWVGFPDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-nitro-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-chloro-4-nitro-2-(trifluoromethyl)benzene
• Synonyms: 4-Chloro-3-(Trifluoromethyl)nitrobenzene; 1-chloro-4-nitro-2-(trifluoromethyl)benzene; 2-Chloro-5-nitrobenzotrifluoride; 4-Chloro-3-(trifluoromethyl)nitrobenzene; 2-Chloro-5-nitrobenzotrifluoride 98%; 2-Chloro-5-nitro-α,α,α-trifluorotoluene; 2-Chloro-5-nitrobenzotrifluoride; 2-氯-5-硝基三氟化甲苯; 2-氯-5-硝基-α,α,α-三氟甲苯; 2-氯-5-硝基三氟甲苯

Database IDs

• CAS Number: 777-37-7
• EC Number: 212-287-1
• MDL Number: MFCD00007296
• Beilstein Number: 2216169
• PubChem SID: 24892830; 160970934
• PubChem CID: 61213

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3951232
• LogD (pH = 7.4): 3.3951232
• Log P: 3.3951232
• Molar Refractivity: 43.157 cm^3
• Polarizability: 15.671943 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 22°C; ca 22°C
• Boiling Point: 102-103°C/5mm; 108 °C/10 mmHg(lit.); 232°C
• Flash Point: 210.2 °F; 98°C; 98°C(208°F); 99 °C
• Density: 1.527; 1.527 g/mL at 25 °C(lit.); 1.547
• Refractive Index: 1.5058; 1.508; 1.5080; n20/D 1.508(lit.)

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21-36/38; 22-36/37/38
• Safety Statements: 23-26-36/37; 26
• TSCA Listed: false; 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; H311-H332-H315-H319
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P361-P302+P352-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%; 98%
• Linear Formula: ClC6H3(NO2)CF3

DETAILS

Sigma Aldrich - C60406

Packaging
25 g in glass bottle