1-benzothiophene-2-carbaldehyde

• ChemBase ID: 69428
• Molecular Formular: C9H6OS
• Molecular Mass: 162.20834
• Monoisotopic Mass: 162.01393581
• SMILES: c12c(cc(s1)C=O)cccc2
• Canonical SMILES: O=Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C9H6OS/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6H
• InChIKey: NXSVNPSWARVMAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzothiophene-2-carbaldehyde
• IUPAC Traditional name: 1-benzothiophene-2-carbaldehyde
• Synonyms: 2-Formylbenzo[b]thiophene; 1-benzothiophene-2-carbaldehyde; Benzo[b]thiophene-2-carboxaldehyde 97%; Benzo[b]thiophene-2-carboxaldehyde; Thianaphthene-2-carboxaldehyde; Benzo[b]thiophene-2-carboxaldehyde; 苯并[b]噻吩-2-甲醛; 苯并噻吩-2-甲醛; 1-苯并噻酚-2-羧醛

Database IDs

• CAS Number: 3541-37-5
• EC Number: 000-000-0
• MDL Number: MFCD01075041
• Beilstein Number: 114170
• PubChem SID: 24885220; 162035154
• PubChem CID: 736500

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6942124
• LogD (pH = 7.4): 2.6942124
• Log P: 2.6942124
• Molar Refractivity: 45.7662 cm^3
• Polarizability: 18.416162 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 30-32°C; 32-36 °C
• Boiling Point: 135-136°C/8mm; 90°C/0.1mm
• Flash Point: >110 °C; >230 °F
• Hydrophobicity(logP): 2.7

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• 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 - 674540

Application
Preparation of the corresponding vinyl benzyl ether using Julia olefination.1
Packaging
5 g in glass bottle