thiophene-3-carbaldehyde

• ChemBase ID: 11721
• Molecular Formular: C5H4OS
• Molecular Mass: 112.14966
• Monoisotopic Mass: 111.99828575
• SMILES: c1c(csc1)C=O
• Canonical SMILES: O=Cc1cscc1
• InChI: InChI=1S/C5H4OS/c6-3-5-1-2-7-4-5/h1-4H
• InChIKey: RBIGKSZIQCTIJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thiophene-3-carbaldehyde
• IUPAC Traditional name: 3-thiophenecarboxaldehyde
• Synonyms: Thiophene-3-carboxaldehyde; THIOPHENE-3-ALDEHYDE; 3-Thiophenecarboxaldehyde; thiophene-3-carbaldehyde; 3-Formylthiophene; Thiophene-3-carboxaldehyde 98%; Thiophene-3-carboxaldehyde; 3-Thiophenecarboxaldehyde; 3-噻吩甲醛; 噻吩-3-甲醛

Database IDs

• CAS Number: 498-62-4
• EC Number: 207-865-5
• MDL Number: MFCD00005466
• Beilstein Number: 105889
• PubChem SID: 160975028; 24889160; 24851749
• PubChem CID: 68135

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4661901
• LogD (pH = 7.4): 1.4661901
• Log P: 1.4661901
• Molar Refractivity: 29.7478 cm^3
• Polarizability: 10.906644 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -30°C
• Boiling Point: 194-196 °C(lit.); 194-196°C; 194-196°C; 80-81°C/14mm; 86-87 °C/20 mmHg(lit.)
• Flash Point: 167 °F; 64°C(147°F); 75 °C; 75°C
• Auto Ignition Point: >392 °F
• Density: 1.228; 1.28; 1.28 g/mL at 25 °C(lit.); 1.280
• Refractive Index: 1.5830; 1.5840; n20/D 1.583(lit.)
• Vapor Pressure: 0.31 mmHg ( 20 °C)

Safety Information

• Storage Warning: AIR SENSITIVE; Air Sensitive; Harmful/Irritant/Air Sensitive/Keep Cold/Store under Argon
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; 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 Signal Word: Warning
• GHS Hazard statements: H302; H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A
• 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: ≥90% (GC); 96%; 98%
• Grade: technical
• Empirical Formula (Hill Notation): C5H4OS

DETAILS

MP Biomedicals - 05218806

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 196282

Packaging
1, 5, 10 g in glass bottle