3,4,5-trifluorobenzaldehyde

• ChemBase ID: 8148
• Molecular Formular: C7H3F3O
• Molecular Mass: 160.0933296
• Monoisotopic Mass: 160.01359938
• SMILES: c1c(C=O)cc(F)c(c1F)F
• Canonical SMILES: O=Cc1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C7H3F3O/c8-5-1-4(3-11)2-6(9)7(5)10/h1-3H
• InChIKey: NLAVHUUABUFSIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5-trifluorobenzaldehyde
• IUPAC Traditional name: 3,4,5-trifluorobenzaldehyde
• Synonyms: 3,4,5-Trifluorobenzaldehyde 98%; 3,4,5-Trifluorobenzaldehyde; 3,4,5-Trifluorobenzaldehyde; 3,4,5-三氟苯甲醛

Database IDs

• CAS Number: 132123-54-7
• EC Number: 000-000-0
• MDL Number: MFCD00083523
• Beilstein Number: 7805841
• PubChem SID: 24877657; 160971455
• PubChem CID: 2776954

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: 11.597551 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 24-26°C; 24-26°C; 25 - 27°C
• Boiling Point: 174 °C(lit.); 174°C; 174°C
• Flash Point: 110 °C; 230 °F; 62°C(144°F); 63°C
• Density: 1.42; 1.42 g/mL at 25 °C(lit.); 1.420
• Refractive Index: 1.4780; n20/D 1.482(lit.)
• Hydrophobicity(logP): 1.965

Safety Information

• Storage Warning: Air Sensitive; Harmful/Irritant/Air Sensitive/Store under Argon; IRRITANT
• European Hazard Symbols: Toxic (T); Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38; 61-25-36/37/38
• Safety Statements: 26-37; 53-26-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335-H360D; H315-H319-H335
• GHS Precautionary statements: P201-P261-P301 + P310-P305 + P351 + P338-P308 + P313; P280G-P305+P351+P338

Product Information

• Purity: 95%; 97%; 98%
• Impurities: ≤3%
• Linear Formula: F3C6H2CHO

DETAILS

Sigma Aldrich - 529176

Packaging
5 mL in glass bottle