2,3,5-trichlorobenzaldehyde

• ChemBase ID: 148728
• Molecular Formular: C7H3Cl3O
• Molecular Mass: 209.45712
• Monoisotopic Mass: 207.92494776
• SMILES: c1c(cc(c(c1C=O)Cl)Cl)Cl
• Canonical SMILES: O=Cc1cc(Cl)cc(c1Cl)Cl
• InChI: InChI=1S/C7H3Cl3O/c8-5-1-4(3-11)7(10)6(9)2-5/h1-3H
• InChIKey: DJYRZTCLVDKWBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5-trichlorobenzaldehyde
• IUPAC Traditional name: 2,3,5-trichlorobenzaldehyde
• Synonyms: 2,3,5-Trichlorobenzaldehyde; 2,3,5-Trichlorobenzaldehyde; 2,3,5-三氯苯甲醛

Database IDs

• CAS Number: 56961-75-2
• MDL Number: MFCD00010860
• PubChem SID: 162242903; 24857577
• PubChem CID: 92596

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4978821
• LogD (pH = 7.4): 3.4978821
• Log P: 3.4978821
• Molar Refractivity: 47.0564 cm^3
• Polarizability: 18.013807 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73-75 °C(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 98%
• Linear Formula: Cl3C6H2CHO

DETAILS

Sigma Aldrich - 292338

Packaging
5 g in glass bottle