1,2,3-trifluoro-4-methylbenzene

• ChemBase ID: 70316
• Molecular Formular: C7H5F3
• Molecular Mass: 146.1098096
• Monoisotopic Mass: 146.03433482
• SMILES: c1(c(c(c(cc1)F)F)F)C
• Canonical SMILES: Cc1ccc(c(c1F)F)F
• InChI: InChI=1S/C7H5F3/c1-4-2-3-5(8)7(10)6(4)9/h2-3H,1H3
• InChIKey: LRQPEHJWTXCLQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3-trifluoro-4-methylbenzene
• IUPAC Traditional name: 1,2,3-trifluoro-4-methylbenzene
• Synonyms: 2,3,4-Trifluorotoluene; 2,3,4-Trifluorotoluene 99%; 2,3,4-Trifluorotoluene; 2,3,4-三氟甲苯

Database IDs

• CAS Number: 193533-92-5
• MDL Number: MFCD00075194
• PubChem SID: 24860817; 162036039
• PubChem CID: 2777991

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.914773
• LogD (pH = 7.4): 2.914773
• Log P: 2.914773
• Molar Refractivity: 31.7484 cm^3
• Polarizability: 11.330672 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 126-127 °C(lit.); 126-127°C
• Flash Point: 28 °C; 82.4 °F
• Density: 1.222; 1.222 g/mL at 25 °C(lit.)
• Refractive Index: 1.434; n20/D 1.434(lit.)

Safety Information

• Storage Warning: Flammable; IRRITANT
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• Safety Statements: 16
• TSCA Listed: false
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• 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 3

Product Information

• Purity: 95+%; 99%
• Linear Formula: CH3C6H2F3

DETAILS

Sigma Aldrich - 340472

Packaging
1 g in glass bottle