2,3,5-trifluorobenzaldehyde

• ChemBase ID: 8170
• Molecular Formular: C7H3F3O
• Molecular Mass: 160.0933296
• Monoisotopic Mass: 160.01359938
• SMILES: c1c(C=O)c(F)c(F)cc1F
• Canonical SMILES: O=Cc1cc(F)cc(c1F)F
• InChI: InChI=1S/C7H3F3O/c8-5-1-4(3-11)7(10)6(9)2-5/h1-3H
• InChIKey: RQUNVQGCKIBORD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5-trifluorobenzaldehyde
• IUPAC Traditional name: 2,3,5-trifluorobenzaldehyde
• Synonyms: 2,3,5-Trifluorobenzaldehyde 98%; 2,3,5-Trifluorobenzaldehyde; 2,3,5-Trifluorobenzaldehyde; 2,3,5-三氟苯甲醛

Database IDs

• CAS Number: 126202-23-1
• MDL Number: MFCD00083538
• Beilstein Number: 9190838
• PubChem SID: 24877660; 160971477
• PubChem CID: 2776950

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.113854
• LogD (pH = 7.4): 2.113854
• Log P: 2.113854
• Molar Refractivity: 33.2912 cm^3
• Polarizability: 11.601702 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 165 °C(lit.); 165°C; 165°C
• Flash Point: 134.6 °F; 55°C; 57 °C; 57°C(135°F)
• Density: 1.407; 1.407 g/mL at 25 °C(lit.)
• Refractive Index: 1.479; 1.4790; n20/D 1.478(lit.)

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1989; UN1989
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-P305+P351+P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1989 3/PG 3

Product Information

• Purity: 97%
• Linear Formula: F3C6H2CHO

DETAILS

Sigma Aldrich - 529192

Packaging
1, 5 mL in glass bottle