3,4-dichlorobenzaldehyde

• ChemBase ID: 70256
• Molecular Formular: C7H4Cl2O
• Molecular Mass: 175.01206
• Monoisotopic Mass: 173.96392011
• SMILES: C(=O)c1cc(c(cc1)Cl)Cl
• Canonical SMILES: O=Cc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C7H4Cl2O/c8-6-2-1-5(4-10)3-7(6)9/h1-4H
• InChIKey: ZWUSBSHBFFPRNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dichlorobenzaldehyde
• IUPAC Traditional name: 3,4-dichlorobenzaldehyde
• Synonyms: 3,4-Dichlorobenzaldehyde; 3,4-Dichlorobenzaldehyde; 3,4-Dichlorobenzaldehyde 98%; 3,4-二氯苯甲醛

Database IDs

• CAS Number: 6287-38-3
• EC Number: 228-520-5
• MDL Number: MFCD00003351
• Beilstein Number: 636379
• PubChem SID: 24893955; 162035979
• PubChem CID: 22710

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8938375
• LogD (pH = 7.4): 2.8938375
• Log P: 2.8938375
• Molar Refractivity: 42.2516 cm^3
• Polarizability: 16.048105 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39°C; 39-42 °C(lit.); 41-44°C
• Boiling Point: 247-248 °C(lit.); 247-248°C; 247-248°C
• Flash Point: 135 °C; 135°C; 135°C(275°F); 275 °F

Safety Information

• Storage Warning: Air Sensitive; Corrosive/Keep Cold; IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: 1759; UN1759
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 34
• Safety Statements: 26-27-28-36/37/39-45; 26-36/37/39-45
• TSCA Listed: false; 是
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; 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 1759 8/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Linear Formula: Cl2C6H3CHO

DETAILS

Sigma Aldrich - D56608

Packaging
5, 25 g in glass bottle