4-methylthiophene-2-carbaldehyde

• ChemBase ID: 76147
• Molecular Formular: C6H6OS
• Molecular Mass: 126.17624
• Monoisotopic Mass: 126.01393581
• SMILES: s1cc(cc1C=O)C
• Canonical SMILES: Cc1cc(sc1)C=O
• InChI: InChI=1S/C6H6OS/c1-5-2-6(3-7)8-4-5/h2-4H,1H3
• InChIKey: HVXCGIPRXBJIRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylthiophene-2-carbaldehyde
• IUPAC Traditional name: 4-methylthiophene-2-carbaldehyde
• Synonyms: 4-Methyl-2-thiophenecarbaldehyde; 4-Methylthiophene-2-carboxaldehyde; 4-methylthiophene-2-carboxaldehyde; 2-Formyl-4-methylthiophene; 4-Methylthiophene-2-carboxaldehyde 97%; 4-甲基-2-噻吩甲醛; 4-甲基噻吩-2-甲醛

Database IDs

• CAS Number: 6030-36-0
• MDL Number: MFCD00159561
• PubChem SID: 162041062
• PubChem CID: 2795526

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.112051
• LogD (pH = 7.4): 2.112051
• Log P: 2.112051
• Molar Refractivity: 34.5731 cm^3
• Polarizability: 12.660569 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 41-44°C/2mm; 88-92 °C/5 mmHg
• Flash Point: 197.6 °F; 92 °C; 92°C
• Density: 1.025; 1.025 g/mL at 25 °C
• Refractive Index: n20/D 1.578

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon/Keep Cold
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C6H6OS

DETAILS

Sigma Aldrich - 702676

Packaging
1, 5 g in glass bottle