4,5-dimethylthiophene-2-carbaldehyde

• ChemBase ID: 90919
• Molecular Formular: C7H8OS
• Molecular Mass: 140.20282
• Monoisotopic Mass: 140.02958588
• SMILES: s1c(cc(c1C)C)C=O
• Canonical SMILES: O=Cc1sc(c(c1)C)C
• InChI: InChI=1S/C7H8OS/c1-5-3-7(4-8)9-6(5)2/h3-4H,1-2H3
• InChIKey: QSBBXKVGLJSGAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dimethylthiophene-2-carbaldehyde
• IUPAC Traditional name: 4,5-dimethylthiophene-2-carbaldehyde
• Synonyms: 2,3-Dimethyl-5-formylthiophene; 4,5-Dimethylthiophene-2-carboxaldehyde; 4,5-Dimethylthiophene-2-carboxaldehyde; 4,5-二甲基噻吩-2-甲醛

Database IDs

• CAS Number: 5928-48-3
• MDL Number: MFCD02093897
• PubChem SID: 162077623; 24884978
• PubChem CID: 2733926

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7579117
• LogD (pH = 7.4): 2.7579117
• Log P: 2.7579117
• Molar Refractivity: 39.6294 cm^3
• Polarizability: 14.416645 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 82-85 °C/0.2 mmHg; 82-85°C; 82-85°C
• Flash Point: >110 °C; >110°C; >110°C(230°F); >230 °F
• Density: 1.179; 1.179 g/mL at 25 °C
• Refractive Index: 1.5790; n20/D 1.579

Safety Information

• Storage Warning: Air Sensitive; Irritant/Air Sensitive/Store under Argon
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H8OS

DETAILS

Sigma Aldrich - 668354

Packaging
1 g in glass bottle