1-benzothiophene-3-carbaldehyde

• ChemBase ID: 67659
• Molecular Formular: C9H6OS
• Molecular Mass: 162.20834
• Monoisotopic Mass: 162.01393581
• SMILES: c12c(c(cs1)C=O)cccc2
• Canonical SMILES: O=Cc1csc2c1cccc2
• InChI: InChI=1S/C9H6OS/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-6H
• InChIKey: WDJLPQCBTBZTRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzothiophene-3-carbaldehyde
• IUPAC Traditional name: 1-benzothiophene-3-carbaldehyde
• Synonyms: Benzo[b]thiophene-3-carboxaldehyde; 3-Formylbenzo[b]thiophene; Benzo[b]thiophene-3-carboxaldehyde 95%; 1-benzothiophene-3-carbaldehyde; Benzo[b]thiophene-3-carboxaldehyde; Thianaphthene-3-carboxaldehyde; Benzo[b]thiophene-3-carbaldehyde; 苯并噻酚-3-甲醛; 3-甲醛苯并噻吩

Database IDs

• CAS Number: 5381-20-4
• MDL Number: MFCD00052376
• PubChem SID: 162033394; 24872938
• PubChem CID: 227328

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.561773
• LogD (pH = 7.4): 2.561773
• Log P: 2.561773
• Molar Refractivity: 45.9821 cm^3
• Polarizability: 18.412346 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53 - 57°C; 53-57 °C(lit.); 53-57°C
• Boiling Point: 166 °C/20 mmHg(lit.); 166°C/20mm
• Flash Point: >110°C; >113 °C; >235.4 °F
• Hydrophobicity(logP): 2.7

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+%; 97%
• Empirical Formula (Hill Notation): C9H6OS

DETAILS

Sigma Aldrich - 494968

Packaging
1, 5 g in glass bottle