3-chloro-2-fluoro-5-(trifluoromethyl)benzaldehyde

• ChemBase ID: 7134
• Molecular Formular: C8H3ClF4O
• Molecular Mass: 226.5554328
• Monoisotopic Mass: 225.98085528
• SMILES: c1(cc(c(c(c1)C=O)F)Cl)C(F)(F)F
• Canonical SMILES: O=Cc1cc(cc(c1F)Cl)C(F)(F)F
• InChI: InChI=1S/C8H3ClF4O/c9-6-2-5(8(11,12)13)1-4(3-14)7(6)10/h1-3H
• InChIKey: MSZTVIFIFJCNRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-fluoro-5-(trifluoromethyl)benzaldehyde
• IUPAC Traditional name: 3-chloro-2-fluoro-5-(trifluoromethyl)benzaldehyde
• Synonyms: 3-Chloro-2-fluoro-5-(trifluoromethyl)benzaldehyde; 5-Chloro-6,α,α,α-tetrafluoro-m-tolualdehyde; 3-Chloro-2-fluoro-5-(trifluoromethyl)benzaldehyde; 5-氯-6,α,α,α-四氟间甲苯甲醛; 3-氯-2-氟-5-(三氟甲基)苯甲醛

Database IDs

• CAS Number: 261763-02-4
• EC Number: 000-000-0
• MDL Number: MFCD01631510
• PubChem SID: 24874566; 160970441
• PubChem CID: 736336

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3103433
• LogD (pH = 7.4): 3.3103433
• Log P: 3.3103433
• Molar Refractivity: 43.6369 cm^3
• Polarizability: 15.426098 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 196 °C(lit.); 196°C; 196°C
• Flash Point: 96°C(204°F)
• Density: 1.54; 1.54 g/mL at 25 °C(lit.); 1.540
• Refractive Index: 1.477; 1.4770; n20/D 1.476(lit.)

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: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 96%; 97%
• Linear Formula: ClC6H2(F)(CF3)CHO

DETAILS

Sigma Aldrich - 526630

Packaging
5 g in glass bottle