3-chloro-6-fluoro-1-benzothiophene-2-carbonyl chloride

• ChemBase ID: 56798
• Molecular Formular: C9H3Cl2FOS
• Molecular Mass: 249.0889232
• Monoisotopic Mass: 247.9265693
• SMILES: c1(sc2c(c1Cl)ccc(c2)F)C(=O)Cl
• Canonical SMILES: Fc1ccc2c(c1)sc(c2Cl)C(=O)Cl
• InChI: InChI=1S/C9H3Cl2FOS/c10-7-5-2-1-4(12)3-6(5)14-8(7)9(11)13/h1-3H
• InChIKey: IUDFNLIAWHEYEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-fluoro-1-benzothiophene-2-carbonyl chloride
• IUPAC Traditional name: 3-chloro-6-fluoro-1-benzothiophene-2-carbonyl chloride
• Synonyms: 3-Chloro-6-fluoro-1-benzothiophene-2-carbonyl chloride; 3-Chloro-2-(chlorocarbonyl)-6-fluoro-1-benzothiophene; 3-Chloro-6-fluorobenzo[b]thiophene-2-carbonyl chloride; 3-Chloro-6-fluoro-1-benzothiophene-2-carbonyl chloride; 3-Chloro-6-fluorobenzo[b]thiophene-2-carbonyl chloride; 3-氯-6-氟基苯并[b]噻吩-2-甲酰氯; 3-氯-6-氟苯并[b]噻吩-2-羰基氯

Database IDs

• CAS Number: 34576-83-5
• MDL Number: MFCD02090808
• PubChem SID: 162061561; 24883488
• PubChem CID: 2783173

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9193692
• LogD (pH = 7.4): 3.9193692
• Log P: 3.9193692
• Molar Refractivity: 55.3181 cm^3
• Polarizability: 21.95153 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108-112 °C(lit.); 108-112°C

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under Argon; IRRITANT; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C9H3Cl2FOS

DETAILS

Sigma Aldrich - 646822

Packaging
1, 5 g in glass bottle