4-(pyrrolidin-1-yl)benzaldehyde

• ChemBase ID: 11327
• Molecular Formular: C11H13NO
• Molecular Mass: 175.22702
• Monoisotopic Mass: 175.09971404
• SMILES: N1(c2ccc(C=O)cc2)CCCC1
• Canonical SMILES: O=Cc1ccc(cc1)N1CCCC1
• InChI: InChI=1S/C11H13NO/c13-9-10-3-5-11(6-4-10)12-7-1-2-8-12/h3-6,9H,1-2,7-8H2
• InChIKey: DATXHLPRESKQJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyrrolidin-1-yl)benzaldehyde
• IUPAC Traditional name: 4-(pyrrolidin-1-yl)benzaldehyde
• Synonyms: 4-(1-pyrrolidinyl)benzaldehyde; 1-(4-Formylphenyl)pyrrolidine; 4-(1-Pyrrolidino)benzaldehyde; 4-pyrrolidin-1-ylbenzaldehyde; 4-(1-Pyrrolidino)benzaldehyde; 4-(1-Pyrrolidinyl)benzaldehyde; 4-Pyrrolidin-1-yl-benzaldehyde; 4-(Pyrrolidin-1-yl)benzaldehyde; 1-(4-甲酰苯基)吡咯烷; 4-(1-吡咯烷)苯甲醛

Database IDs

• CAS Number: 51980-54-2
• EC Number: 257-570-0
• MDL Number: MFCD00015469
• Beilstein Number: 135279
• PubChem SID: 160974634; 24885459
• PubChem CID: 104037

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1938403
• LogD (pH = 7.4): 2.1995165
• Log P: 2.1995895
• Molar Refractivity: 54.6116 cm^3
• Polarizability: 19.999466 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81-85 °C; 82-85°C; 84.5-85.5°C; 85 - 87°C
• Hydrophobicity(logP): 2.648

Safety Information

• Storage Warning: Air Sensitive; Harmful; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%; 98+%
• Empirical Formula (Hill Notation): C11H13NO

DETAILS

Sigma Aldrich - 678821

Packaging
5, 25 g in glass bottle