2-propoxybenzaldehyde

• ChemBase ID: 25912
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: c1(c(OCCC)cccc1)C=O
• Canonical SMILES: CCCOc1ccccc1C=O
• InChI: InChI=1S/C10H12O2/c1-2-7-12-10-6-4-3-5-9(10)8-11/h3-6,8H,2,7H2,1H3
• InChIKey: CDUPASLURGOXGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-propoxybenzaldehyde
• IUPAC Traditional name: 2-propoxybenzaldehyde
• Synonyms: 2-n-Propoxybenzaldehyde; 2-Propoxybenzaldehyde; 2-正丙氧基苯甲醛

Database IDs

• CAS Number: 7091-12-5
• MDL Number: MFCD00046150
• PubChem SID: 160989219
• PubChem CID: 249807

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4074073
• LogD (pH = 7.4): 2.4074073
• Log P: 2.4074073
• Molar Refractivity: 48.3778 cm^3
• Polarizability: 18.42244 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Air Sensitive; 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: 97+%