3-methylthiophene-2-carbaldehyde

• ChemBase ID: 14989
• Molecular Formular: C6H6OS
• Molecular Mass: 126.17624
• Monoisotopic Mass: 126.01393581
• SMILES: c1c(c(sc1)C=O)C
• Canonical SMILES: O=Cc1sccc1C
• InChI: InChI=1S/C6H6OS/c1-5-2-3-8-6(5)4-7/h2-4H,1H3
• InChIKey: BSQKBHXYEKVKMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylthiophene-2-carbaldehyde
• IUPAC Traditional name: 3-methylthiophene-2-carbaldehyde
• Synonyms: 3-Methyl-2-thiophenecarboxaldehyde; 3-Methyl-2-thiophenecarboxaldehyde; 3-methylthiophene-2-carbaldehyde; 3-Methylthiophene-2-carboxaldehyde; 2-Formyl-3-methylthiophene; 3-Methylthiophene-2-carboxaldehyde; 3-甲基-2-噻吩甲醛; 3-甲基噻吩-2-甲醛

Database IDs

• CAS Number: 5834-16-2
• EC Number: 227-418-8
• MDL Number: MFCD00005430
• Beilstein Number: 107874
• PubChem SID: 160978296; 24850053
• PubChem CID: 79911

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: 12.660437 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 100-101°C/15mm; 215°C; 215°C
• Flash Point: 179.6 °F; 82 °C; 82°C; 82°C(179°F)
• Density: 1.17; 1.17 g/mL at 25 °C(lit.); 1.170
• Refractive Index: 1.5860; 1.587; 1.5870; n20/D 1.587; n20/D 1.587(lit.)

Safety Information

• Storage Warning: Air Sensitive; IRRITANT, AIR SENSITIVE; Irritant/Store under Argon/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: ~90% (GC); 90%; 97%; 98%; 98+%; tech. 90%
• Grade: technical; technical grade
• Empirical Formula (Hill Notation): C6H6OS

DETAILS

Sigma Aldrich - 164135

Packaging
25 g in glass bottle