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

• ChemBase ID: 56806
• Molecular Formular: C11H8Cl2OS
• Molecular Mass: 259.15162
• Monoisotopic Mass: 257.96729124
• SMILES: c1(sc2c(c1Cl)ccc(c2)CC)C(=O)Cl
• Canonical SMILES: CCc1ccc2c(c1)sc(c2Cl)C(=O)Cl
• InChI: InChI=1S/C11H8Cl2OS/c1-2-6-3-4-7-8(5-6)15-10(9(7)12)11(13)14/h3-5H,2H2,1H3
• InChIKey: COIPERBZRLNKTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-ethyl-1-benzothiophene-2-carbonyl chloride
• IUPAC Traditional name: 3-chloro-6-ethyl-1-benzothiophene-2-carbonyl chloride
• Synonyms: 3-Chloro-6-ethylbenzo[b]thiophene-2-carbonyl chloride; 3-Chloro-6-ethyl-1-benzothiophene-2-carbonyl chloride; 3-氯-6-乙基苯并[b]噻吩-2-甲酰氯

Database IDs

• CAS Number: 901555-86-0
• MDL Number: MFCD02090813
• PubChem SID: 162061569
• PubChem CID: 40570755

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.7346573
• LogD (pH = 7.4): 4.7346573
• Log P: 4.7346573
• Molar Refractivity: 64.7439 cm^3
• Polarizability: 25.783316 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• 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