thiophene-2-carbaldehyde

• ChemBase ID: 67543
• Molecular Formular: C5H4OS
• Molecular Mass: 112.14966
• Monoisotopic Mass: 111.99828575
• SMILES: c1(cccs1)C=O
• Canonical SMILES: O=Cc1cccs1
• InChI: InChI=1S/C5H4OS/c6-4-5-2-1-3-7-5/h1-4H
• InChIKey: CNUDBTRUORMMPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thiophene-2-carbaldehyde
• IUPAC Traditional name: thiophene-2-carboxaldehyde
• Synonyms: Thiophene-2-aldehyde; 2-Formylthiophene; 2-Thenaldehyde; Thiophene-2-carboxaldehyde 97%; thiophene-2-carbaldehyde; Thiophene-2-carboxaldehyde; Thiophene-2-carboxaldehyde; 2-THIOPHENECARBOXALDEHYDE; Thenaldehyde; 2-Thiophenecarboxaldehyde; 噻吩-2-甲醛; 噻吩-2-甲醛; 2-噻吩甲醛

Database IDs

• CAS Number: 98-03-3
• EC Number: 202-629-8
• MDL Number: MFCD00005429
• Beilstein Number: 105819
• PubChem SID: 162033278; 24900117
• PubChem CID: 7364

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5986295
• LogD (pH = 7.4): 1.5986295
• Log P: 1.5986295
• Molar Refractivity: 29.5319 cm^3
• Polarizability: 10.909982 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 1 - 2°C
• Boiling Point: 196-198°C; 196-198°C; 198 °C(lit.); 75-77 °C/11 mmHg(lit.)
• Flash Point: 170.6 °F; 77 °C; 78°C; 78°C(172°F)
• Density: 1.2 g/mL at 25 °C(lit.); 1.20 g/ml; 1.220
• Refractive Index: 1.5900; 1.5910; n20/D 1.591(lit.)
• Hydrophobicity(logP): 1.316

Safety Information

• Storage Warning: Air Sensitive; Harmful/Irritant/Stench/Air Sensitive/Store under Argon/Keep Cold; IRRITANT
• RTECS: XM8135000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36; 22-36/37/38
• Safety Statements: 26-36; 36/37/39
• TSCA Listed: false; 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H319-H227; H302-H315-H319-H335
• GHS Precautionary statements: P210-P301+P310-P305+P351+P338-P321-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 95+%; 97%; 98%; 98+%
• Empirical Formula (Hill Notation): C5H4OS

DETAILS

MP Biomedicals - 02156887

1 ml = approx. 1.20 g

Sigma Aldrich - T32409

Packaging
25, 100 g in glass bottle