4-(pyridin-3-yl)benzaldehyde

• ChemBase ID: 50277
• Molecular Formular: C12H9NO
• Molecular Mass: 183.20596
• Monoisotopic Mass: 183.06841391
• SMILES: c1(c2cnccc2)ccc(C=O)cc1
• Canonical SMILES: O=Cc1ccc(cc1)c1cccnc1
• InChI: InChI=1S/C12H9NO/c14-9-10-3-5-11(6-4-10)12-2-1-7-13-8-12/h1-9H
• InChIKey: NXZUVHZZIZHEOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-3-yl)benzaldehyde
• IUPAC Traditional name: 4-(pyridin-3-yl)benzaldehyde
• Synonyms: 4-(3-Pyridinyl)benzaldehyde; 4-pyrid-3-ylbenzaldehyde; 4-Pyridin-3-yl-benzaldehyde; 4-(3-Pyridyl)benzaldehyde; 4-(Pyridin-3-yl)benzaldehyde; 4-(Pyridin-3-yl)benzaldehyde 97%; 4-(Pyridin-3-yl)benzaldehyde; 4-(3-吡啶基)苯甲醛

Database IDs

• CAS Number: 127406-55-7
• MDL Number: MFCD01631910
• PubChem SID: 24884975; 162055040
• PubChem CID: 3693046

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0572815
• LogD (pH = 7.4): 2.1145074
• Log P: 2.1153011
• Molar Refractivity: 55.6213 cm^3
• Polarizability: 22.34095 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51.7-53.7°C; 52-57 °C; 52-57°C

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; 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; P280G-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C12H9NO

DETAILS

Sigma Aldrich - 668303

Packaging
1 g in glass bottle