5-(1,3,2-dioxaborinan-2-yl)-3-methylthiophene-2-carbaldehyde

• ChemBase ID: 64480
• Molecular Formular: C9H11BO3S
• Molecular Mass: 210.05784
• Monoisotopic Mass: 210.05219561
• SMILES: c1(B2OCCCO2)sc(c(c1)C)C=O
• Canonical SMILES: O=Cc1sc(cc1C)B1OCCCO1
• InChI: InChI=1S/C9H11BO3S/c1-7-5-9(14-8(7)6-11)10-12-3-2-4-13-10/h5-6H,2-4H2,1H3
• InChIKey: HWKMZYCWSDPJQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1,3,2-dioxaborinan-2-yl)-3-methylthiophene-2-carbaldehyde
• IUPAC Traditional name: 5-(1,3,2-dioxaborinan-2-yl)-3-methylthiophene-2-carbaldehyde
• Synonyms: 5-Formyl-4-methylthiophene-2-boronic acid 1,3-propanediol cyclic ester; 5-(1,3,2-Dioxaborinan-2-yl)-3-methylthiophene-2-carboxaldehyde; 2-(2-Formyl-3-methylthien-5-yl)-1,3,2-dioxaborinane; 5-Formyl-4-methylthiophene-2-boronic acid 1,3-propanediol ester; 5-甲酰基-4-甲基噻吩-2-硼酸 1,3-丙二醇酯

Database IDs

• CAS Number: 374537-98-1
• MDL Number: MFCD02093958
• PubChem SID: 162030219
• PubChem CID: 10330728

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8597
• LogD (pH = 7.4): 2.8597
• Log P: 2.8597
• Molar Refractivity: 50.1395 cm^3
• Polarizability: 20.846409 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 66°C

Safety Information

• Storage Warning: Air Sensitive; IRRITANT
• TSCA Listed: false; 否

Product Information

• Purity: 95%