4-(4-chlorophenoxy)benzaldehyde

• ChemBase ID: 76154
• Molecular Formular: C13H9ClO2
• Molecular Mass: 232.66236
• Monoisotopic Mass: 232.02910721
• SMILES: O(c1ccc(cc1)C=O)c1ccc(cc1)Cl
• Canonical SMILES: O=Cc1ccc(cc1)Oc1ccc(cc1)Cl
• InChI: InChI=1S/C13H9ClO2/c14-11-3-7-13(8-4-11)16-12-5-1-10(9-15)2-6-12/h1-9H
• InChIKey: BLCXBCYVCDPFEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenoxy)benzaldehyde
• IUPAC Traditional name: 4-(4-chlorophenoxy)benzaldehyde
• Synonyms: 4-(4-chlorophenoxy)benzaldehyde; 4-(4-Chlorophenoxy)benzaldehyde; 4-(4-氯苯氧基)苯甲醛

Database IDs

• CAS Number: 61343-99-5
• MDL Number: MFCD01631895
• PubChem SID: 24884520; 162041069
• PubChem CID: 3851764

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.79008
• LogD (pH = 7.4): 3.79008
• Log P: 3.79008
• Molar Refractivity: 63.6876 cm^3
• Polarizability: 24.403963 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54-58 °C

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-36-43-51/53; 36/37/38
• Safety Statements: 26-36/37-61; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 97%; 98%
• Linear Formula: ClC6H4OC6H4CHO

DETAILS

Sigma Aldrich - 661309

Packaging
1, 5 g in glass bottle