5-methylthiophene-2-carbaldehyde

• ChemBase ID: 14991
• Molecular Formular: C6H6OS
• Molecular Mass: 126.17624
• Monoisotopic Mass: 126.01393581
• SMILES: c1cc(sc1C)C=O
• Canonical SMILES: Cc1ccc(s1)C=O
• InChI: InChI=1S/C6H6OS/c1-5-2-3-6(4-7)8-5/h2-4H,1H3
• InChIKey: VAUMDUIUEPIGHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methylthiophene-2-carbaldehyde
• IUPAC Traditional name: 5-methylthiophene-2-carbaldehyde
• Synonyms: 5-Methylthiophene-2-carboxaldehyde; 5-Methyl-2-thiophenecarboxaldehyde; 5-Methylthiophene-2-carboxaldehyde; 5-methyl-2-thiophenecarbaldehyde; 2-Formyl-5-methylthiophene; 5-Methylthiophene-2-carboxaldehyde 97%; 5-METHYL-2-THIOPHENECARBOXALDEHYDE; 5-METHYL-2-THIOPHENE-CARBOXALDEHYDE; 5-甲基噻酚-2-甲醛; 5-甲基-2-噻吩甲醛

Database IDs

• CAS Number: 13679-70-4
• EC Number: 237-178-6
• MDL Number: MFCD00005434
• Beilstein Number: 106896
• PubChem SID: 24897260; 24901555; 24885917; 160978298
• PubChem CID: 61663
• FEMA ID: 3209
• Council of Europe Number: 2203
• Flavis Number: 15.004

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2444904
• LogD (pH = 7.4): 2.2444904
• Log P: 2.2444904
• Molar Refractivity: 34.5882 cm^3
• Polarizability: 12.663985 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 114 °C/25 mmHg(lit.); 114°C @ 25 mm; 50°C/1mm; 92-93°C/12mm; 92-93°C/12mm
• Flash Point: 172.4 °F; 78 °C; 78°C; 87.7°C; 87°C(188°F)
• Density: 1.155; 1.17 g/mL at 25 °C(lit.); 1.170 g/ml; 1.180
• Refractive Index: 1.5830; n20/D 1.582; n20/D 1.583(lit.)
• Organoleptic: cherry

Safety Information

• Storage Condition: 2-8°C, Desiccate
• Storage Warning: Air Sensitive; IRRITANT, AIR SENSITIVE; Irritant/Keep Cold/Store under Nitrogen
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; R:36/37/38
• Safety Statements: 26-37; S:20-25-26-37/39
• TSCA Listed: true; 是
• 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)
• Storage Temperature: 2-8°C

Pharmacology Properties

• Allergens: no known allergens, no known allergens

Product Information

• Purity: ≥97.0% (GC); ≥98%; 97%; 98%; 98+%
• Grade: FG; Halal; Kosher; NI; technical
• Contains: ~0.01% BHT as stabilizer
• Empirical Formula (Hill Notation): C6H6OS

DETAILS

MP Biomedicals - 02155668

1 ml = approx. 1.17 g

Sigma Aldrich - M84410

Packaging
25 g in glass bottle

Sigma Aldrich - W320900

Packaging
1 kg in glass bottle
1 sample in glass bottle
100, 250 g in glass bottle