2,3-dichlorobenzaldehyde

• ChemBase ID: 70559
• Molecular Formular: C7H4Cl2O
• Molecular Mass: 175.01206
• Monoisotopic Mass: 173.96392011
• SMILES: C(=O)c1c(c(ccc1)Cl)Cl
• Canonical SMILES: O=Cc1cccc(c1Cl)Cl
• InChI: InChI=1S/C7H4Cl2O/c8-6-3-1-2-5(4-10)7(6)9/h1-4H
• InChIKey: LLMLNAVBOAMOEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dichlorobenzaldehyde
• IUPAC Traditional name: 2,3-dichlorobenzaldehyde
• Synonyms: 2,3-Dichlorobenzaldehyde; 2,3-Dichlorobenzaldehyde 98%; 2,3-Dichlorobenzaldehyde; 2,3-二氯苯甲醛

Database IDs

• CAS Number: 6334-18-5
• EC Number: 228-711-3
• MDL Number: MFCD00010127
• Beilstein Number: 508198
• PubChem SID: 24855269; 162036274; 24861779
• PubChem CID: 35745

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: 16.058407 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61-65°C; 62-64°C; 64-67 °C(lit.)
• Boiling Point: 143-145°C/30mm; 143-145°C/30mm
• Flash Point: 135°C; 135°C(275°F)
• Density: 1.33; 1.330

Safety Information

• Storage Warning: Air Sensitive; Corrosive/Air Sensitive/Store under Argon; IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN1759
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 34
• Safety Statements: 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 3261 8/PG 2

Product Information

• Purity: ≥98.0%; 95+%; 98%; 99%
• Linear Formula: Cl2C6H3CHO

DETAILS

Sigma Aldrich - 254835

Packaging
25, 100 g in glass bottle