2-nitro-4-(trifluoromethyl)benzaldehyde

• ChemBase ID: 140977
• Molecular Formular: C8H4F3NO3
• Molecular Mass: 219.1174696
• Monoisotopic Mass: 219.01432765
• SMILES: c1cc(c(cc1C(F)(F)F)[N+](=O)[O-])C=O
• Canonical SMILES: O=Cc1ccc(cc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C8H4F3NO3/c9-8(10,11)6-2-1-5(4-13)7(3-6)12(14)15/h1-4H
• InChIKey: CTSYMGKKRHIYIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitro-4-(trifluoromethyl)benzaldehyde
• IUPAC Traditional name: 2-nitro-4-(trifluoromethyl)benzaldehyde
• Synonyms: 2-Nitro-4-(trifluoromethyl)benzaldehyde; 2-硝基-4-三氟甲基苯甲醛

Database IDs

• CAS Number: 109466-87-7
• MDL Number: MFCD06797985
• PubChem SID: 24884702; 162235213
• PubChem CID: 11160305

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5035808
• LogD (pH = 7.4): 2.5035808
• Log P: 2.5035808
• Molar Refractivity: 45.9404 cm^3
• Polarizability: 15.624238 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41-45 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36-43
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317-H319
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H4F3NO3

DETAILS

Sigma Aldrich - 664952

Packaging
1 g in glass bottle