(4-methoxyphenyl)(thiophen-2-yl)methanone

• ChemBase ID: 301987
• Molecular Formular: C12H10O2S
• Molecular Mass: 218.2716
• Monoisotopic Mass: 218.04015056
• SMILES: COc1ccc(cc1)C(=O)c1cccs1
• Canonical SMILES: COc1ccc(cc1)C(=O)c1cccs1
• InChI: InChI=1S/C12H10O2S/c1-14-10-6-4-9(5-7-10)12(13)11-3-2-8-15-11/h2-8H,1H3
• InChIKey: KYVBFEMQEUXVQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methoxyphenyl)(thiophen-2-yl)methanone
• IUPAC Traditional name: (4-methoxyphenyl)(thiophen-2-yl)methanone
• Synonyms: 2-(4-Methoxybenzoyl)thiophene; 2-(4-甲氧基苯甲酰)噻吩

Database IDs

• CAS Number: 4160-63-8
• EC Number: 223-997-6
• MDL Number: MFCD00005440
• Beilstein Number: 148560

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.187809
• LogD (pH = 7.4): 3.187809
• Log P: 3.187809
• Molar Refractivity: 59.9866 cm^3
• Polarizability: 23.157969 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71-75°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%