1,2,3-trifluorobenzene

• ChemBase ID: 8200
• Molecular Formular: C6H3F3
• Molecular Mass: 132.0832296
• Monoisotopic Mass: 132.01868476
• SMILES: c1cc(c(c(c1)F)F)F
• Canonical SMILES: Fc1c(F)cccc1F
• InChI: InChI=1S/C6H3F3/c7-4-2-1-3-5(8)6(4)9/h1-3H
• InChIKey: AJKNNUJQFALRIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3-trifluorobenzene
• IUPAC Traditional name: 1,2,3-trifluorobenzene
• Synonyms: 1,2,3-Trifluorobenzene 99%; 1,2,3-Trifluorobenzene; 1,2,3-Trifluorobenzene; 1,2,3-三氟苯

Database IDs

• CAS Number: 1489-53-8
• MDL Number: MFCD00012013
• Beilstein Number: 1862388
• PubChem SID: 160971507; 24859464
• PubChem CID: 15147

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.4013517
• LogD (pH = 7.4): 2.4013517
• Log P: 2.4013517
• Molar Refractivity: 26.7072 cm^3
• Polarizability: 9.61825 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 94-95 °C(lit.); 94-95°C; 94-95°C; 95°C
• Flash Point: 24.8 °F; -3°C; -3°C(26°F); -4 °C
• Density: 1.28; 1.28 g/mL at 25 °C(lit.); 1.280
• Refractive Index: 1.422; 1.4220; 1.4230; n20/D 1.423(lit.)

Safety Information

• Storage Warning: Flammable; IRRITANT, FLAMMABLE
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1993; UN2387
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-36/37/38
• Safety Statements: 16-26-36/37/39; 9-16-26-33-37-60
• TSCA Listed: false; 否
• 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%
• Empirical Formula (Hill Notation): C6H3F3

DETAILS

Sigma Aldrich - 324752

Packaging
1, 5 g in ampule