2-chloro-5-(trifluoromethyl)benzaldehyde

• ChemBase ID: 7594
• Molecular Formular: C8H4ClF3O
• Molecular Mass: 208.5649696
• Monoisotopic Mass: 207.99027709
• SMILES: c1(ccc(c(c1)C=O)Cl)C(F)(F)F
• Canonical SMILES: O=Cc1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C8H4ClF3O/c9-7-2-1-6(8(10,11)12)3-5(7)4-13/h1-4H
• InChIKey: OZZOJJJYKYKBNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(trifluoromethyl)benzaldehyde
• IUPAC Traditional name: 2-chloro-5-(trifluoromethyl)benzaldehyde
• Synonyms: 2-Chloro-5-(trifluoromethyl)benzaldehyde; 2-Chloro-5-(trifluoromethyl)benzaldehyde; 4-Chloro-3-formylbenzotrifluoride; 2-Chloro-5-(trifluoromethyl)benzaldehyde 98%; 2-氯-5-(三氟甲基)苯甲醛

Database IDs

• CAS Number: 82386-89-8
• MDL Number: MFCD00134430; MFCD00042532
• PubChem SID: 24863468; 160970901
• PubChem CID: 688181

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: 15.472128 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 42-44 °C/1.5 mmHg(lit.); 42-44°C/ 1.5mm; 42-44°C/1.5mm; 42-44°C/1.5mm
• Flash Point: 192.2 °F; 89 °C; 89°C; 89°C(103°F)
• Density: 1.435; 1.435 g/mL at 25 °C(lit.)
• Refractive Index: 1.4880; n20/D 1.488(lit.)
• Hydrophobicity(logP): 3.35

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: 26-36/37/39; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 97+%; 98%
• Linear Formula: ClC6H3(CF3)CHO

DETAILS

Sigma Aldrich - 376825

Packaging
1, 5 g in glass bottle