3,4-dichloro-1-benzothiophene-2-carbonyl chloride

• ChemBase ID: 56805
• Molecular Formular: C9H3Cl3OS
• Molecular Mass: 265.54352
• Monoisotopic Mass: 263.89701876
• SMILES: c1(c(c2c(s1)cccc2Cl)Cl)C(=O)Cl
• Canonical SMILES: ClC(=O)c1sc2c(c1Cl)c(Cl)ccc2
• InChI: InChI=1S/C9H3Cl3OS/c10-4-2-1-3-5-6(4)7(11)8(14-5)9(12)13/h1-3H
• InChIKey: FABCCQHAVXFNMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dichloro-1-benzothiophene-2-carbonyl chloride
• IUPAC Traditional name: 3,4-dichloro-1-benzothiophene-2-carbonyl chloride
• Synonyms: 3,4-Dichlorobenzo[b]thiophene-2-carbonyl chloride; 3,4-Dichloro-1-benzothiophene-2-carbonyl chloride; 3,4-二氯苯并[b]噻吩-2-甲酰氯

Database IDs

• CAS Number: 34576-86-8
• MDL Number: MFCD01993638
• PubChem SID: 162061568
• PubChem CID: 615313

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.380712
• LogD (pH = 7.4): 4.380712
• Log P: 4.380712
• Molar Refractivity: 59.9065 cm^3
• Polarizability: 24.136969 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Moisture Sensitive
• 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

Product Information

• Purity: 95%