2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrrole-3-carbaldehyde

• ChemBase ID: 59031
• Molecular Formular: C14H12F3NO
• Molecular Mass: 267.2463896
• Monoisotopic Mass: 267.08709867
• SMILES: n1(c(c(cc1C)C=O)C)c1cccc(c1)C(F)(F)F
• Canonical SMILES: O=Cc1cc(n(c1C)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C14H12F3NO/c1-9-6-11(8-19)10(2)18(9)13-5-3-4-12(7-13)14(15,16)17/h3-8H,1-2H3
• InChIKey: JHWUPSAKKXZTKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrrole-3-carbaldehyde
• IUPAC Traditional name: 2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carbaldehyde
• Synonyms: 2,5-Dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxaldehyde; 2,5-Dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrrole-3-carbaldehyde; 2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxaldehyde; 2,5-二甲基-1-[3-(三氟甲基)苯基]吡咯-3-羧醛

Database IDs

• CAS Number: 207233-99-6
• MDL Number: MFCD00192093
• PubChem SID: 162063794
• PubChem CID: 622376

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1491
• LogD (pH = 7.4): 3.1491
• Log P: 3.1491
• Molar Refractivity: 78.6675 cm^3
• Polarizability: 24.74725 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C; 103-105 °C(lit.)
• Hydrophobicity(logP): 4.616

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 99%
• Empirical Formula (Hill Notation): C14H12F3NO