2-(propan-2-yloxy)benzaldehyde

• ChemBase ID: 25913
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: c1(c(C=O)cccc1)OC(C)C
• Canonical SMILES: O=Cc1ccccc1OC(C)C
• InChI: InChI=1S/C10H12O2/c1-8(2)12-10-6-4-3-5-9(10)7-11/h3-8H,1-2H3
• InChIKey: ZZJVNPRHHLLANO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yloxy)benzaldehyde
• IUPAC Traditional name: 2-isopropoxybenzaldehyde
• Synonyms: 2-Isopropoxybenzaldehyde; 2-Isopropoxybenzaldehyde; 2-Isopropoxy-benzaldehyde; 2-异丙氧基苯甲醛

Database IDs

• CAS Number: 22921-58-0
• MDL Number: MFCD01571834
• PubChem SID: 160989220
• PubChem CID: 250078

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3014598
• LogD (pH = 7.4): 2.3014598
• Log P: 2.3014598
• Molar Refractivity: 48.2726 cm^3
• Polarizability: 18.422298 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 2.617

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 98%