2,4-dichlorobenzaldehyde

• ChemBase ID: 91855
• Molecular Formular: C7H4Cl2O
• Molecular Mass: 175.01206
• Monoisotopic Mass: 173.96392011
• SMILES: Clc1c(ccc(c1)Cl)C=O
• Canonical SMILES: O=Cc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C7H4Cl2O/c8-6-2-1-5(4-10)7(9)3-6/h1-4H
• InChIKey: YSFBEAASFUWWHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichlorobenzaldehyde
• IUPAC Traditional name: 2,4-dichlorobenzaldehyde
• Synonyms: 1,3-Dichloro-4-formylbenzene; 2,4-Dichlorobenzaldehyde; 2,4-Dichlorobenzaldehyde; 2,4-二氯苯甲醛

Database IDs

• CAS Number: 874-42-0
• EC Number: 212-861-1
• MDL Number: MFCD00003305
• Beilstein Number: 471601
• PubChem SID: 24861781; 24848796; 162078553
• PubChem CID: 13404

CALCULATED PROPERTIES

• Polarizability: 16.034712 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• 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

PROPERTIES

Physical Property

• Melting Point: 64-69 °C; 64-69 °C(lit.); 69-73°C; 69-73°C
• Boiling Point: 233 °C(lit.); 233°C; 233°C
• Flash Point: 127°C(260°F); 135 °C; 135°C; 275 °F

Safety Information

• Storage Warning: Air Sensitive; Corrosive/Air Sensitive/Store under Argon
• European Hazard Symbols: Corrosive (C); Nature polluting (N)
• UN Number: 3261; UN1759
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 34-51/53
• Safety Statements: 26-36/37/39-45-61
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H411-H401
• 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: ≥97.0% (HPLC); 98%; 99%
• Grade: purum
• Impurities: ~1% 3,4-dichlorobenzaldehyde
• Linear Formula: Cl2C6H3CHO

DETAILS

MP Biomedicals - 05215131

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 146757

Packaging
5, 100, 500 g in glass bottle