1,3,5-trifluorobenzene

• ChemBase ID: 8194
• Molecular Formular: C6H3F3
• Molecular Mass: 132.0832296
• Monoisotopic Mass: 132.01868476
• SMILES: c1(cc(cc(c1)F)F)F
• Canonical SMILES: Fc1cc(F)cc(c1)F
• InChI: InChI=1S/C6H3F3/c7-4-1-5(8)3-6(9)2-4/h1-3H
• InChIKey: JXUKFFRPLNTYIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-trifluorobenzene
• IUPAC Traditional name: 1,3,5-trifluorobenzene
• Synonyms: 1,3,5-Trifluorobenzene 98%; 1,3,5-TRIFLUORO BENZENE; 1,3,5-Trifluorobenzene; 1,3,5-Trifluorobenzene; 1,3,5-三氟苯

Database IDs

• CAS Number: 372-38-3
• EC Number: 206-751-2
• MDL Number: MFCD00000333
• Beilstein Number: 1906457
• PubChem SID: 160971501; 24851802
• PubChem CID: 9745

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: 9.621941 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -5.5 °C(lit.); -5.5°C; -7 - -6°C; -7 to -4°C
• Boiling Point: 75-76 °C(lit.); 75-76°C; 75-76°C; 76°C
• Flash Point: 19.4 °F; -7 °C; -7°C; -7°C(19°F)
• Density: 1.277; 1.277 g/mL at 25 °C(lit.); 1.279
• Refractive Index: 1.415; 1.4150; n20/D 1.414(lit.)
• Hydrophobicity(logP): 2.571

Safety Information

• Storage Warning: Highly Flammable/Irritant; IRRITANT, FLAMMABLE
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1993; UN2387
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-36/37/38
• Safety Statements: 16-26-36; 9-16-23-26-33-37
• 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: 95%; 97%; 98+%
• Empirical Formula (Hill Notation): C6H3F3

DETAILS

MP Biomedicals - 05225736

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 196851

Packaging
5, 25 g in ampule