2-bromo-5-chloro-3-methyl-1-benzothiophene

• ChemBase ID: 88053
• Molecular Formular: C9H6BrClS
• Molecular Mass: 261.56594
• Monoisotopic Mass: 259.90621087
• SMILES: s1c(c(c2c1ccc(c2)Cl)C)Br
• Canonical SMILES: Clc1ccc2c(c1)c(C)c(s2)Br
• InChI: InChI=1S/C9H6BrClS/c1-5-7-4-6(11)2-3-8(7)12-9(5)10/h2-4H,1H3
• InChIKey: RWFPSUKDYYBMHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-chloro-3-methyl-1-benzothiophene
• IUPAC Traditional name: 2-bromo-5-chloro-3-methyl-1-benzothiophene
• Synonyms: 2-bromo-5-chloro-3-methylbenzo[b]thiophene; 2-Bromo-5-chloro-3-methylthianaphthene; 2-Bromo-5-chloro-3-methylbenzo(b)thiophene; 2-Bromo-5-chloro-3-methylbenzo[b]thiophene 97%; 2-溴-5-氯-3-甲基苯并(b)噻吩

Database IDs

• CAS Number: 175203-60-8
• MDL Number: MFCD00126363
• PubChem SID: 162075093
• PubChem CID: 2735548

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.9014854
• LogD (pH = 7.4): 4.9014854
• Log P: 4.9014854
• Molar Refractivity: 56.0268 cm^3
• Polarizability: 22.923058 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104-107°C; 104-107°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%