methyl 5-(4-cyanophenyl)furan-2-carboxylate

• ChemBase ID: 142150
• Molecular Formular: C13H9NO3
• Molecular Mass: 227.21546
• Monoisotopic Mass: 227.05824315
• SMILES: COC(=O)c1ccc(o1)c1ccc(cc1)C#N
• Canonical SMILES: N#Cc1ccc(cc1)c1ccc(o1)C(=O)OC
• InChI: InChI=1S/C13H9NO3/c1-16-13(15)12-7-6-11(17-12)10-4-2-9(8-14)3-5-10/h2-7H,1H3
• InChIKey: KXWHTAUZNSVTPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(4-cyanophenyl)furan-2-carboxylate
• IUPAC Traditional name: methyl 5-(4-cyanophenyl)furan-2-carboxylate
• Synonyms: 5-(4-cyanophenyl)furan-2-carboxylic acid methyl ester; Methyl 5-(4-cyanophenyl)furan-2-carboxylate; 5-(4-Cyanophenyl)-2-furoic acid methyl ester; Methyl 5-(4-cyanophenyl)furan-2-carboxylate; Methyl 5-(4-cyanophenyl)-2-furoate; 5-(4-氰基苯基)呋喃-2-羧酸甲酯; 5-(4-氰苯基)呋喃-2-羧酸甲酯; 5-(4-苯腈)-2-糠酸甲酯

Database IDs

• CAS Number: 834884-75-2
• MDL Number: MFCD06797401
• PubChem SID: 162236380; 24883585
• PubChem CID: 16217856

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.460292
• LogD (pH = 7.4): 2.460292
• Log P: 2.460292
• Molar Refractivity: 61.2095 cm^3
• Polarizability: 24.402458 Å^3
• Polar Surface Area: 63.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154-158 °C(lit.)

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301; H302
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 96%
• Empirical Formula (Hill Notation): C13H9NO3

DETAILS

Sigma Aldrich - 648477

Packaging
1, 5 g in glass bottle