methyl 4-(6-formylpyridin-2-yl)benzoate

• ChemBase ID: 142366
• Molecular Formular: C14H11NO3
• Molecular Mass: 241.24204
• Monoisotopic Mass: 241.07389322
• SMILES: COC(=O)c1ccc(cc1)c1cccc(n1)C=O
• Canonical SMILES: COC(=O)c1ccc(cc1)c1cccc(n1)C=O
• InChI: InChI=1S/C14H11NO3/c1-18-14(17)11-7-5-10(6-8-11)13-4-2-3-12(9-16)15-13/h2-9H,1H3
• InChIKey: SCXISFHBTLKUGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(6-formylpyridin-2-yl)benzoate
• IUPAC Traditional name: methyl 4-(6-formylpyridin-2-yl)benzoate
• Synonyms: Methyl 4-(6-formylpyridin-2-yl)benzoate; 4-(6-甲酰基吡啶-2-基)苯甲酸甲酯

Database IDs

• CAS Number: 834884-81-0
• MDL Number: MFCD07368907
• PubChem SID: 162236596; 24884036
• PubChem CID: 16217949

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.178515
• LogD (pH = 7.4): 3.1791632
• Log P: 3.1791716
• Molar Refractivity: 66.8894 cm^3
• Polarizability: 26.70071 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114-118 °C

Safety Information

• German water hazard class: 3
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

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

DETAILS

Sigma Aldrich - 654469

Packaging
1, 5 g in glass bottle