1-fluoro-2-(trifluoromethyl)benzene

• ChemBase ID: 7970
• Molecular Formular: C7H4F4
• Molecular Mass: 164.1002728
• Monoisotopic Mass: 164.02491301
• SMILES: c1(c(cccc1)F)C(F)(F)F
• Canonical SMILES: Fc1ccccc1C(F)(F)F
• InChI: InChI=1S/C7H4F4/c8-6-4-2-1-3-5(6)7(9,10)11/h1-4H
• InChIKey: BGVGHYOIWIALFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-fluoro-2-(trifluoromethyl)benzene
• Synonyms: α,α,α,Ar-Tetrafluorotoluene; 2-Fluorobenzotrifluoride; o-FLUOROBENZOTRIFLUORIDE; 2-Fluorobenzotrifluoride 97%; alpha,alpha,alpha,2-Tetrafluorotoluene; 2-Fluorobenzotrifluoride; 2-Fluorobenzotrifluoride 99%; α,α,α,Ar-四氟甲苯; 邻氟三氟甲苯; 2-氟三氟甲苯

Database IDs

• CAS Number: 392-85-8
• EC Number: 206-880-4
• MDL Number: MFCD00000374
• Beilstein Number: 2046638
• PubChem SID: 160971277; 24853123
• PubChem CID: 9807

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.9937963
• LogD (pH = 7.4): 2.9937963
• Log P: 2.9937963
• Molar Refractivity: 32.2481 cm^3
• Polarizability: 11.403482 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -49°C; -49°C
• Boiling Point: 114-115 °C/750 mmHg(lit.); 114-115°C/750mm; 114-115°C
• Flash Point: 17°C; 17°C(62°F); 18 °C; 64.4 °F
• Density: 1.293; 1.293 g/mL at 25 °C(lit.)
• Refractive Index: 1.406; 1.4060; n20/D 1.406(lit.)

Safety Information

• Storage Warning: Highly Flammable/Irritant; IRRITANT, FLAMMABLE
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-36/37/38
• Safety Statements: 16-26-33; 26-37
• TSCA Listed: true; 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P210-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 1993 3/PG 2

Product Information

• Purity: 98%; 99%
• Linear Formula: FC6H4CF3

DETAILS

MP Biomedicals - 05203164

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 219363

Packaging
5, 25 g in glass bottle