methyl 3-cyano-4-methoxybenzoate

• ChemBase ID: 86940
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: N#Cc1c(ccc(c1)C(=O)OC)OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)C#N)OC
• InChI: InChI=1S/C10H9NO3/c1-13-9-4-3-7(10(12)14-2)5-8(9)6-11/h3-5H,1-2H3
• InChIKey: RYJSFYBJYKFNCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-cyano-4-methoxybenzoate
• IUPAC Traditional name: methyl 3-cyano-4-methoxybenzoate
• Synonyms: 3-Cyano-4-methoxybenzoic acid methyl ester; Methyl 3-cyano-4-methoxybenzoate; methyl 3-cyano-4-methoxybenzoate; 3-氰-4-甲氧基苯甲酸甲酯

Database IDs

• CAS Number: 25978-74-9
• EC Number: 000-000-0
• MDL Number: MFCD00052930
• Beilstein Number: 2374769
• PubChem SID: 162074056
• PubChem CID: 2801011

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6751477
• LogD (pH = 7.4): 1.6751477
• Log P: 1.6751477
• Molar Refractivity: 50.2681 cm^3
• Polarizability: 19.123774 Å^3
• Polar Surface Area: 59.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123-127°C

Safety Information

• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/22
• Safety Statements: 9-36
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302
• GHS Precautionary statements: P261-P321-P304+P340-P311-P405-P501A

Product Information

• Purity: 97%; 98%