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

• ChemBase ID: 7385
• Molecular Formular: C7H3ClF3NO2
• Molecular Mass: 225.5524296
• Monoisotopic Mass: 224.98044068
• SMILES: c1(ccc(cc1[N+](=O)[O-])C(F)(F)F)Cl
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C7H3ClF3NO2/c8-5-2-1-4(7(9,10)11)3-6(5)12(13)14/h1-3H
• InChIKey: TZGFQIXRVUHDLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-nitro-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-chloro-2-nitro-4-(trifluoromethyl)benzene
• Synonyms: 1-Chloro-2-nitro-4-(trifluoromethyl)benzene; CMNT; MNT-Cl; 4-Chloro-3-nitro-α,α,α-trifluorotoluene; 4-Chloro-3-nitrobenzotrifluoride; 3-Nitro-4-chlorobenzotrifluoride; 2-Chloro-5-(trifluoromethyl)nitrobenzene; 4-Chloro-3-nitrobenzotrifluoride 98%; 4-Chloro-3-nitrobenzotrifluoride; 2-氯-5-三氟甲基硝基苯; 4-氯-3-硝基-α,α,α-三氟甲苯; 4-氯-3-硝基三氟甲苯

Database IDs

• CAS Number: 121-17-5
• EC Number: 204-451-6
• MDL Number: MFCD00007084
• Beilstein Number: 523986
• PubChem SID: 24892832; 160970692
• PubChem CID: 8462

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: 15.684477 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -2°C; -3°C
• Boiling Point: 220°C; 220-223°C; 221-223°C; 222 °C(lit.)
• Flash Point: 101°C; 101°C(213°F); 115 °C; 239 °F
• Density: 1.511; 1.511 g/mL at 25 °C(lit.); 1.535
• Refractive Index: 1.489; 1.4900; n20/D 1.489(lit.)

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful/Irritant
• RTECS: XS9140000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 2307; UN2307
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 22-36/37/38; R:22
• Safety Statements: 26-36; 26-36/37-60; S:36/37/39
• TSCA Listed: false; 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2307 6.1/PG 2

Product Information

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

DETAILS

MP Biomedicals - 05211874

MP Biomedicals Rare Chemical collection

Sigma Aldrich - C60600

Packaging
100 g in glass bottle