1-chloro-4-(trifluoromethyl)benzene

• ChemBase ID: 94377
• Molecular Formular: C7H4ClF3
• Molecular Mass: 180.5548696
• Monoisotopic Mass: 179.99536247
• SMILES: FC(c1ccc(cc1)Cl)(F)F
• Canonical SMILES: FC(c1ccc(cc1)Cl)(F)F
• InChI: InChI=1S/C7H4ClF3/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H
• InChIKey: QULYNCCPRWKEMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-(trifluoromethyl)benzene
• IUPAC Traditional name: chloro(trifluoromethyl)benzene; parachlorobenzotrifluoride
• Synonyms: (p-Chlorophenyl)trifluoromethane; 4-Chlorobenzyltrifluoride; NSC 10309; Oxsol 100; p-(Trifluoromethyl)chlorobenzene; 4-Chlorobenzotrifluoride; 4-Chloro-alpha,alpha,alpha-trifluorotoluene; 1-chloro-4-(trifluoromethyl)benzene; 4-Chlorobenzotrifluoride 98%; 1-Chloro-4-(trifluoromethyl)benzene; 4-Chloro-α,α,α-trifluorotoluene; 4-Chlorobenzotrifluoride; p-CHLOROBENZOTRIFLUORIDE; 4-氯三氟甲苯; 1-氯-4-(三氟甲基)苯; 4-氯三氟甲苯; 对氯三氟甲苯

Database IDs

• CAS Number: 98-56-6
• EC Number: 202-681-1
• MDL Number: MFCD00000627
• Beilstein Number: 510203
• Merck Index: 142126
• PubChem SID: 162081031; 24854225; 24892509
• PubChem CID: 7394

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.455139
• LogD (pH = 7.4): 3.455139
• Log P: 3.455139
• Molar Refractivity: 36.8365 cm^3
• Polarizability: 13.479695 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Clear Colorless Oil
• Melting Point: -36 °C(lit.); -36°C; -36°C; -36°C°C; -37 - -36°C
• Boiling Point: 136-138 °C(lit.); 136-138°C; 137-139°C°C; 140.6°C
• Flash Point: 109.4 °F; 43 °C; 43°C°C; 47°C(116°F)
• Density: 1.346; 1.353; 1.353 g/ml; 1.353 g/mL at 25 °C(lit.)
• Refractive Index: 1.446; 1.4460; n20/D 1.446(lit.); n20/D 1.447
• Hydrophobicity(logP): 3.738

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Flammable/Irritant
• RTECS: XS9145000
• European Hazard Symbols: Flammable (F); Nature polluting (N); Irritant (Xi)
• UN Number: 2234; UN2234
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-36/37/38; R:10-36/37/38
• Safety Statements: 23-26-37; 26-36; S:9-16-25-26
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-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 2234 3/PG 3

Product Information

• Purity: ≥98.0% (GC); 95%; 98%; 98+%
• Grade: purum
• Linear Formula: ClC6H4CF3

DETAILS

MP Biomedicals - 05205652

MP Biomedicals Rare Chemical collection

Sigma Aldrich - C26402

Packaging
100, 250 g in glass bottle

Toronto Research Chemicals - C364525

A benzene derivative; displays mutagenic and toxic activity.

REFERENCES

• Kuznetsov, A., et al.: Mol. Biol., 24, 1373 (1990)
• Snyder, R., et al.: Environ. Mol. Mutagen.,100, 293 (1990)