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

• ChemBase ID: 56297
• Molecular Formular: C10H6Cl2O2S
• Molecular Mass: 261.12444
• Monoisotopic Mass: 259.94655579
• SMILES: c1(sc2c(c1Cl)ccc(c2)OC)C(=O)Cl
• Canonical SMILES: COc1ccc2c(c1)sc(c2Cl)C(=O)Cl
• InChI: InChI=1S/C10H6Cl2O2S/c1-14-5-2-3-6-7(4-5)15-9(8(6)11)10(12)13/h2-4H,1H3
• InChIKey: DTMXTCKEPQWRPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-methoxy-1-benzothiophene-2-carbonyl chloride
• IUPAC Traditional name: 3-chloro-6-methoxy-1-benzothiophene-2-carbonyl chloride
• Synonyms: 3-Chloro-6-methoxy-1-benzothiophene-2-carbonyl chloride; 3-Chloro-6-methoxybenzo[b]thiophene-2-carbonyl chloride; 3-氯-6-甲氧基苯并[b]噻吩-2-甲酰氯

Database IDs

• CAS Number: 75998-29-7
• MDL Number: MFCD00448907
• PubChem SID: 162061060
• PubChem CID: 12594638

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.618996
• LogD (pH = 7.4): 3.618996
• Log P: 3.618996
• Molar Refractivity: 61.5649 cm^3
• Polarizability: 24.735365 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