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

• ChemBase ID: 56800
• Molecular Formular: C10H6Cl2OS
• Molecular Mass: 245.12504
• Monoisotopic Mass: 243.95164117
• SMILES: c1(sc2c(c1Cl)ccc(c2)C)C(=O)Cl
• Canonical SMILES: Cc1ccc2c(c1)sc(c2Cl)C(=O)Cl
• InChI: InChI=1S/C10H6Cl2OS/c1-5-2-3-6-7(4-5)14-9(8(6)11)10(12)13/h2-4H,1H3
• InChIKey: UHRYEWIAYLVOIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-methyl-1-benzothiophene-2-carbonyl chloride
• IUPAC Traditional name: 3-chloro-6-methyl-1-benzothiophene-2-carbonyl chloride
• Synonyms: 3-Chloro-6-methylbenzo[b]thiophene-2-carbonyl chloride; 3-Chloro-6-methyl-1-benzothiophene-2-carbonyl chloride; 3-Chloro-6-methyl-benzo[b]thiophene-2-carbonyl chloride; 3-氯-6-甲基苯并[b]噻吩-2-甲酰氯

Database IDs

• CAS Number: 34576-87-9
• MDL Number: MFCD02090809
• PubChem SID: 162061563
• PubChem CID: 12339862

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.2900887
• LogD (pH = 7.4): 4.2900887
• Log P: 4.2900887
• Molar Refractivity: 60.1429 cm^3
• Polarizability: 23.949324 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.269

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+%