1,3-dichloro-2-fluoro-5-(trifluoromethyl)benzene

• ChemBase ID: 8978
• Molecular Formular: C7H2Cl2F4
• Molecular Mass: 232.9903928
• Monoisotopic Mass: 231.9469683
• SMILES: c1(c(c(cc(c1)C(F)(F)F)Cl)F)Cl
• Canonical SMILES: Fc1c(Cl)cc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C7H2Cl2F4/c8-4-1-3(7(11,12)13)2-5(9)6(4)10/h1-2H
• InChIKey: BWQFQKZDLBJZAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dichloro-2-fluoro-5-(trifluoromethyl)benzene
• IUPAC Traditional name: 1,3-dichloro-2-fluoro-5-(trifluoromethyl)benzene
• Synonyms: 3,5-Dichloro-4-fluorobenzotrifluoride 98%; 3,5-Dichloro-4-fluorobenzotrifluoride; 3,5-Dichloro-4-fluorobenzotrifluoride; 1,3-Dichloro-2-fluoro-5-(trifluoroMethyl)benzene; 3,5-二氯-4-氟三氟甲苯

Database IDs

• CAS Number: 77227-81-7
• MDL Number: MFCD00068183
• PubChem SID: 24865914; 160972285
• PubChem CID: 157026

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.2018857
• LogD (pH = 7.4): 4.2018857
• Log P: 4.2018857
• Molar Refractivity: 41.8577 cm^3
• Polarizability: 15.488247 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 137-140°C; 166-168 °C(lit.); 166-168°C
• Flash Point: 163.4 °F; 73 °C; 73°C
• Density: 1.555; 1.555 g/mL at 25 °C(lit.)
• Refractive Index: 1.462; n20/D 1.462(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-41
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H318
• GHS Precautionary statements: P280-P301 + P310-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 2810 6.1/PG 3

Product Information

• Purity: 98%
• Linear Formula: Cl2C6H2(F)CF3

DETAILS

Sigma Aldrich - 416576

Packaging
5 g in glass bottle