4-chlorobenzaldehyde

• ChemBase ID: 75842
• Molecular Formular: C7H5ClO
• Molecular Mass: 140.567
• Monoisotopic Mass: 140.00289246
• SMILES: O=Cc1ccc(cc1)Cl
• Canonical SMILES: O=Cc1ccc(cc1)Cl
• InChI: InChI=1S/C7H5ClO/c8-7-3-1-6(5-9)2-4-7/h1-5H
• InChIKey: AVPYQKSLYISFPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chlorobenzaldehyde
• IUPAC Traditional name: 4-chlorobenzaldehyde
• Synonyms: p-Chlorobenzaldehyde; 4-Chlorobenzaldehyde; 4-Chlorobenzaldehyde; 4-氯苯甲醛

Database IDs

• CAS Number: 104-88-1
• EC Number: 203-247-4
• MDL Number: MFCD00003379
• Beilstein Number: 385858
• PubChem SID: 24847077; 24854064; 162040760
• PubChem CID: 7726

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2897928
• LogD (pH = 7.4): 2.2897928
• Log P: 2.2897928
• Molar Refractivity: 37.4468 cm^3
• Polarizability: 14.094999 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45-49°C; 45-50 °C; 45-50 °C(lit.); 45-50°C
• Boiling Point: 213-214 °C(lit.); 213-214°C; 213-214°C
• Flash Point: 188.6 °F; 87 °C; 87°C; 88°C(190°F)
• Density: 1.196
• Hydrophobicity(logP): 2.331

Safety Information

• Storage Warning: Air Sensitive; Harmful/Irritant/Air Sensitive/Store under Argon
• RTECS: CU5076000
• European Hazard Symbols: Nature polluting (N); X; Harmful (Xn)
• UN Number: UN3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: III
• Risk Statements: 22-36/37/38; 22-36/38-51/53
• Safety Statements: 26-36; 26-36/37-61
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; H302-H315-H319-H411-H401
• GHS Precautionary statements: P261-P305 + P351 + P338; P280H-P273-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (GC); 95%; 97%; 98%
• Grade: purum
• Linear Formula: ClC6H4CHO

DETAILS

Sigma Aldrich - 112216

Packaging
1 kg in glass bottle
50, 250 g in glass bottle

Sigma Aldrich - 23491

General description
oxidizes easily

REFERENCES

• The nucleophilic (halex) substitution of the chloro substituent by F^- can be achieved in good yield by high temperature reaction with KF in tetramethylene sulfone in the presence of Tetraphenylphosphonium bromide, A15860, as a thermally stable phase-transfer catalyst. This method is general for chloro substituents activated by an ortho- or para-aldehyde group: Chem. Lett., 1355 (1988).