3-(4-formylphenoxymethyl)thiophene-2-carbonitrile

• ChemBase ID: 86059
• Molecular Formular: C13H9NO2S
• Molecular Mass: 243.28106
• Monoisotopic Mass: 243.03539953
• SMILES: N#Cc1c(ccs1)COc1ccc(cc1)C=O
• Canonical SMILES: O=Cc1ccc(cc1)OCc1ccsc1C#N
• InChI: InChI=1S/C13H9NO2S/c14-7-13-11(5-6-17-13)9-16-12-3-1-10(8-15)2-4-12/h1-6,8H,9H2
• InChIKey: REEBWSYYNPPSKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-formylphenoxymethyl)thiophene-2-carbonitrile
• IUPAC Traditional name: 3-(4-formylphenoxymethyl)thiophene-2-carbonitrile
• Synonyms: 3-[(4-Formylphenoxy)methyl]thiophene-2-carbonitrile; 3-[(4-formylphenoxy)methyl]thiophene-2-carbonitrile; 3-[(4-甲酰基苯氧基)甲基]噻吩-2-腈

Database IDs

• CAS Number: 256471-05-3
• MDL Number: MFCD00115160
• PubChem SID: 162073175
• PubChem CID: 2797328

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0215275
• LogD (pH = 7.4): 3.0215275
• Log P: 3.0215275
• Molar Refractivity: 66.3293 cm^3
• Polarizability: 24.839106 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A