2-(4-chlorophenoxy)benzaldehyde

• ChemBase ID: 40054
• Molecular Formular: C13H9ClO2
• Molecular Mass: 232.66236
• Monoisotopic Mass: 232.02910721
• SMILES: c1(c(C=O)cccc1)Oc1ccc(Cl)cc1
• Canonical SMILES: O=Cc1ccccc1Oc1ccc(cc1)Cl
• InChI: InChI=1S/C13H9ClO2/c14-11-5-7-12(8-6-11)16-13-4-2-1-3-10(13)9-15/h1-9H
• InChIKey: ZDVNCJMGGQWZCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenoxy)benzaldehyde
• IUPAC Traditional name: 2-(4-chlorophenoxy)benzaldehyde
• Synonyms: 2-(4-Chlorophenoxy)benzenecarbaldehyde; 2-(4-Chlorophenoxy)benzaldehyde; 2-(4-氯苯氧基)苯甲醛

Database IDs

• CAS Number: 111826-11-0
• MDL Number: MFCD01568734
• PubChem SID: 162044817
• PubChem CID: 2767675

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: 24.406498 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55-59 °C; 58 - 60 °C; 58-60°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Nature polluting (N); Irritant (Xi); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-37/38-41-43-51/53; 36/37/38
• Safety Statements: 26-36/37/39-61; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H317-H318-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: >95%; 97%
• Empirical Formula (Hill Notation): C13H9ClO2

DETAILS

Sigma Aldrich - 681938

Packaging
1 g in glass bottle