1-chloro-2-(trifluoromethyl)benzene

• ChemBase ID: 94363
• Molecular Formular: C7H4ClF3
• Molecular Mass: 180.5548696
• Monoisotopic Mass: 179.99536247
• SMILES: Clc1c(cccc1)C(F)(F)F
• Canonical SMILES: Clc1ccccc1C(F)(F)F
• InChI: InChI=1S/C7H4ClF3/c8-6-4-2-1-3-5(6)7(9,10)11/h1-4H
• InChIKey: DGRVQOKCSKDWIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-(trifluoromethyl)benzene
• IUPAC Traditional name: chloro(trifluoromethyl)benzene
• Synonyms: 2-Chloro-alpha,alpha,alpha-trifluorotoluene; 1-Chloro-2-(trifluoromethyl)benzene; 2-Chlorobenzotrifluoride; 2-Chloro-α,α,α-trifluorotoluene; 2-Chlorobenzotrifluoride; 2-Chlorobenzotrifluoride 99%; o-Chloro-α-α-α-trifluorotoluene; 2-Chlorobenzotrifluoride; 1-Chloro-2-(trifluoromethyl)benzene; 2-Chloro-α,α,α-trifluorotoluene; o-CHLOROBENZOTRIFLUORIDE; 1-氯-2-(三氟甲基)苯; 邻氯三氟甲苯; 2-氯三氟甲苯

Database IDs

• CAS Number: 88-16-4
• EC Number: 201-805-1
• MDL Number: MFCD00000561
• Beilstein Number: 510993
• PubChem SID: 162081017; 24892505
• PubChem CID: 6921

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: 13.493136 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -6°C; -7°C
• Boiling Point: 151-153°C; 152 °C(lit.); 152°C
• Flash Point: 111.2 °F; 44 °C; 58°C; 58°C(136°F)
• Density: 1.369; 1.379; 1.379 g/mL at 25 °C(lit.)
• Refractive Index: 1.456; 1.4560; n20/D 1.456(lit.)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Flammable/Irritant
• RTECS: XS9141000
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: 2234; UN2234
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-36/37/38; 22-36/37/38; R:36/37/38
• Safety Statements: 26-36; 26-36/37-60; S:20-25-26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335; H301-H315-H319-H335-H226
• GHS Precautionary statements: P210-P301+P310-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%; 99%
• Linear Formula: ClC6H4CF3

DETAILS

MP Biomedicals - 05212267

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02150603

1 ml=approx. 1.37 g

Sigma Aldrich - C26003

Packaging
100, 500 g in glass bottle