3,5-dichlorobenzaldehyde

• ChemBase ID: 9040
• Molecular Formular: C7H4Cl2O
• Molecular Mass: 175.01206
• Monoisotopic Mass: 173.96392011
• SMILES: c1(cc(cc(c1)Cl)Cl)C=O
• Canonical SMILES: O=Cc1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C7H4Cl2O/c8-6-1-5(4-10)2-7(9)3-6/h1-4H
• InChIKey: CASRSOJWLARCRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichlorobenzaldehyde
• IUPAC Traditional name: benzaldehyde, 3,5-dichloro-
• Synonyms: 3,5-Dichlorobenzaldehyde; 3,5-Dichlorobenzaldehyde; 3,5-Dichlorobenzaldehyde 98%; 3,5-二氯苯甲醛

Database IDs

• CAS Number: 10203-08-4
• EC Number: 233-499-0
• MDL Number: MFCD00003352
• Beilstein Number: 2040553
• PubChem SID: 24848409; 160972347
• PubChem CID: 35746

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: 16.020126 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60-66°C; 62-66 °C; 62-66°C; 63.5-65.5 °C(lit.); 64 - 66°C; 64-66°C
• Boiling Point: 235-240°C; 235-240°C
• Hydrophobicity(logP): 3.087

Safety Information

• Storage Warning: Air Sensitive; Corrosive/Air Sensitive/Store under Argon; IRRITANT, AIR SENSITIVE
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN1759
• German water hazard class: 3
• 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% (HPLC); 95%; 97%
• Grade: purum
• Linear Formula: Cl2C6H3CHO

DETAILS

Sigma Aldrich - 139408

Packaging
1, 5 g in glass bottle