methyl 3-(6-formylpyridin-2-yl)benzoate

• ChemBase ID: 142401
• Molecular Formular: C14H11NO3
• Molecular Mass: 241.24204
• Monoisotopic Mass: 241.07389322
• SMILES: COC(=O)c1cccc(c1)c1cccc(n1)C=O
• Canonical SMILES: COC(=O)c1cccc(c1)c1cccc(n1)C=O
• InChI: InChI=1S/C14H11NO3/c1-18-14(17)11-5-2-4-10(8-11)13-7-3-6-12(9-16)15-13/h2-9H,1H3
• InChIKey: JDCVVFJRIBJMGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(6-formylpyridin-2-yl)benzoate
• IUPAC Traditional name: methyl 3-(6-formylpyridin-2-yl)benzoate
• Synonyms: 6-(3-(Methoxycarbonyl)phenyl)-2-pyridinecarboxaldehyde; Methyl 3-(6-formyl-2-pyridinyl)benzoate; 6-(3-(甲氧羰基)苯基)-2-吡啶甲醛; 3-(6-甲酰基-2-吡啶基)苯甲酸甲酯

Database IDs

• CAS Number: 834884-82-1
• MDL Number: MFCD07368906
• PubChem SID: 24884144; 162236631
• PubChem CID: 16217972

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1783423
• LogD (pH = 7.4): 3.179161
• Log P: 3.1791716
• Molar Refractivity: 66.8894 cm^3
• Polarizability: 26.699827 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83-86 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C14H11NO3

DETAILS

Sigma Aldrich - 656089

Packaging
1, 5 g in glass bottle