methyl 4-(5-formylthiophen-2-yl)benzoate

• ChemBase ID: 39880
• Molecular Formular: C13H10O3S
• Molecular Mass: 246.2817
• Monoisotopic Mass: 246.03506518
• SMILES: c1(sc(cc1)C=O)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1ccc(s1)C=O
• InChI: InChI=1S/C13H10O3S/c1-16-13(15)10-4-2-9(3-5-10)12-7-6-11(8-14)17-12/h2-8H,1H3
• InChIKey: YWZJKUTYQOHLGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(5-formylthiophen-2-yl)benzoate
• IUPAC Traditional name: methyl 4-(5-formylthiophen-2-yl)benzoate
• Synonyms: Methyl 4-(5-formyl-2-thienyl)benzenecarboxylate; Methyl 4-(5-formylthien-2-yl)benzoate; 4-(5-Formyl-2-thienyl)benzoic acid methyl ester; Methyl 4-(5-formyl-2-thienyl)benzoate; 4-(5-甲酰基-2-噻吩基)苯甲酸甲酯

Database IDs

• CAS Number: 639816-37-8
• MDL Number: MFCD06200909
• PubChem SID: 161003187
• PubChem CID: 2763348

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.246038
• LogD (pH = 7.4): 3.246038
• Log P: 3.246038
• Molar Refractivity: 66.4775 cm^3
• Polarizability: 26.260305 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148 °C; 146-148°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false; 否

Product Information

• Purity: > 95%; >95%; 95%