2,3,6-trichlorobenzaldehyde

• ChemBase ID: 149002
• Molecular Formular: C7H3Cl3O
• Molecular Mass: 209.45712
• Monoisotopic Mass: 207.92494776
• SMILES: c1cc(c(c(c1Cl)C=O)Cl)Cl
• Canonical SMILES: O=Cc1c(Cl)ccc(c1Cl)Cl
• InChI: InChI=1S/C7H3Cl3O/c8-5-1-2-6(9)7(10)4(5)3-11/h1-3H
• InChIKey: AURSMWWOMOVHBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,6-trichlorobenzaldehyde
• IUPAC Traditional name: 2,3,6-trichlorobenzaldehyde
• Synonyms: 2,3,6-Trichlorobenzaldehyde; 2,3,6-Trichlorobenzaldehyde; 2,3,6-三氯苯甲醛

Database IDs

• CAS Number: 4659-47-6
• EC Number: 225-104-5
• MDL Number: MFCD00010216
• PubChem SID: 162243171; 24857576
• PubChem CID: 20781

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: 18.025831 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87-89 °C(lit.)

Safety Information

• RTECS: CU8402000
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-27-28-36/37/39-45
• 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: 97%
• Linear Formula: Cl3C6H2CHO

DETAILS

Sigma Aldrich - 292311

Packaging
5 g in glass bottle