4-(morpholin-4-yl)benzaldehyde

• ChemBase ID: 13919
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: N1(c2ccc(C=O)cc2)CCOCC1
• Canonical SMILES: O=Cc1ccc(cc1)N1CCOCC1
• InChI: InChI=1S/C11H13NO2/c13-9-10-1-3-11(4-2-10)12-5-7-14-8-6-12/h1-4,9H,5-8H2
• InChIKey: FOAQOAXQMISINY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(morpholin-4-yl)benzaldehyde
• IUPAC Traditional name: 4-(morpholin-4-yl)benzaldehyde
• Synonyms: 4-Morpholinobenzaldehyde; N-(4-formylphenyl)morpholine; 4-(4-Morpholinyl)benzaldehyde; 4-Morpholin-4-ylbenzaldehyde; 4-Morpholinobenzenecarbaldehyde; 4-Morpholin-4-yl-benzaldehyde; 4-吗啉苯甲醛; N-(4-甲酰基苯基)吗啉; 4-(4-吗啉)苯甲醛

Database IDs

• CAS Number: 1204-86-0
• MDL Number: MFCD00735826
• PubChem SID: 24885458; 160977226
• PubChem CID: 291349

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5752904
• LogD (pH = 7.4): 1.5752915
• Log P: 1.5752915
• Molar Refractivity: 56.1451 cm^3
• Polarizability: 20.68937 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C; 65 - 67 °C; 65-69 °C
• Partition Coefficient: 1.314
• Hydrophobicity(logP): 1.669

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C11H13NO2

DETAILS

Sigma Aldrich - 678813

Packaging
5 g in glass bottle