3,7-dichloro-6-methoxy-1-benzothiophene-2-carbonyl chloride

• ChemBase ID: 56801
• Molecular Formular: C10H5Cl3O2S
• Molecular Mass: 295.5695
• Monoisotopic Mass: 293.90758344
• SMILES: c1(sc2c(c1Cl)ccc(c2Cl)OC)C(=O)Cl
• Canonical SMILES: COc1ccc2c(c1Cl)sc(c2Cl)C(=O)Cl
• InChI: InChI=1S/C10H5Cl3O2S/c1-15-5-3-2-4-6(11)9(10(13)14)16-8(4)7(5)12/h2-3H,1H3
• InChIKey: RYIXVDARTFRZDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dichloro-6-methoxy-1-benzothiophene-2-carbonyl chloride
• IUPAC Traditional name: 3,7-dichloro-6-methoxy-1-benzothiophene-2-carbonyl chloride
• Synonyms: 3,7-Dichloro-6-methoxybenzo[b]thiophene-2-carbonyl chloride; 3,7-Dichloro-6-methoxy-1-benzothiophene-2-carbonyl chloride; 3,7-二氯-6-甲氧基苯并噻酚-2-甲酰氯

Database IDs

• CAS Number: 34576-80-2
• MDL Number: MFCD02090812
• PubChem SID: 162061564
• PubChem CID: 14673572

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.2230406
• LogD (pH = 7.4): 4.2230406
• Log P: 4.2230406
• Molar Refractivity: 66.3697 cm^3
• Polarizability: 26.712242 Å^3
• Polar Surface Area: 26.3 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