2-chloro-3-(trifluoromethyl)benzaldehyde

• ChemBase ID: 7314
• Molecular Formular: C8H4ClF3O
• Molecular Mass: 208.5649696
• Monoisotopic Mass: 207.99027709
• SMILES: c1ccc(c(c1C=O)Cl)C(F)(F)F
• Canonical SMILES: O=Cc1cccc(c1Cl)C(F)(F)F
• InChI: InChI=1S/C8H4ClF3O/c9-7-5(4-13)2-1-3-6(7)8(10,11)12/h1-4H
• InChIKey: KUNCMOAFNYLOSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-(trifluoromethyl)benzaldehyde
• IUPAC Traditional name: 2-chloro-3-(trifluoromethyl)benzaldehyde
• Synonyms: 2-Chloro-3-(trifluoromethyl)benzaldehyde; 2-Chloro-3-(trifluoromethyl)benzaldehyde; 2-Chloro-3-(trifluoromethyl)benzaldehyde 98%; 2-氯-3-(三氟甲基)苯甲醛

Database IDs

• CAS Number: 93118-03-7
• EC Number: 000-000-0
• MDL Number: MFCD00792414
• Beilstein Number: 3543607
• PubChem SID: 24871796; 160970621
• PubChem CID: 2736672

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1676414
• LogD (pH = 7.4): 3.1676414
• Log P: 3.1676414
• Molar Refractivity: 43.4205 cm^3
• Polarizability: 15.484214 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37-43 °C(lit.); 43-44°C; 43-44°C

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 96%; 97%
• Linear Formula: ClC6H3(CF3)CHO

DETAILS

Sigma Aldrich - 481912

Packaging
1 g in glass bottle