5-phenylthiophene-2-carbaldehyde

• ChemBase ID: 40684
• Molecular Formular: C11H8OS
• Molecular Mass: 188.24562
• Monoisotopic Mass: 188.02958588
• SMILES: c1(sc(cc1)C=O)c1ccccc1
• Canonical SMILES: O=Cc1ccc(s1)c1ccccc1
• InChI: InChI=1S/C11H8OS/c12-8-10-6-7-11(13-10)9-4-2-1-3-5-9/h1-8H
• InChIKey: APWHJDHTLFVWSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenylthiophene-2-carbaldehyde
• IUPAC Traditional name: 5-phenylthiophene-2-carbaldehyde
• Synonyms: 5-Phenylthiophene-2-carboxaldehyde; 5-phenylthiophene-2-carbaldehyde; 5-Phenyl-2-thiophenecarbaldehyde; 5-Phenylthiophene-2-carboxaldehyde; 5-苯基-2-噻吩甲醛

Database IDs

• CAS Number: 19163-21-4
• MDL Number: MFCD01151752
• PubChem SID: 162045447; 24880266
• PubChem CID: 177053

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2425609
• LogD (pH = 7.4): 3.2425609
• Log P: 3.2425609
• Molar Refractivity: 54.4522 cm^3
• Polarizability: 21.868725 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C; 92 - 94 °C; 92-94°C; 92-95 °C(lit.); 92-95°C
• Hydrophobicity(logP): 3.414

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: > 95%; >95%; 90%; 95%; 98%
• Empirical Formula (Hill Notation): C11H8OS

DETAILS

Sigma Aldrich - 565938

Packaging
1, 5 g in glass bottle