5-fluoro-3-methyl-1-benzothiophene

• ChemBase ID: 7378
• Molecular Formular: C9H7FS
• Molecular Mass: 166.2152832
• Monoisotopic Mass: 166.02524944
• SMILES: c1(ccc2c(c1)c(cs2)C)F
• Canonical SMILES: Fc1ccc2c(c1)c(C)cs2
• InChI: InChI=1S/C9H7FS/c1-6-5-11-9-3-2-7(10)4-8(6)9/h2-5H,1H3
• InChIKey: ARYSXQXKEJNADL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-3-methyl-1-benzothiophene
• IUPAC Traditional name: 5-fluoro-3-methyl-1-benzothiophene
• Synonyms: 5-Fluoro-3-methylthianaphthene; 5-Fluoro-3-methylbenzo[b]thiophene; 5-Fluoro-3-methyl-1-benzothiophene; 5-Fluoro-3-methylbenzo[b]thiophene 97%; 5-Fluoro-3-methylbenzo[b]thiophene; 5-氟-3-甲基苯并[b]噻吩

Database IDs

• CAS Number: 17514-63-5
• MDL Number: MFCD00179348
• PubChem SID: 160970685
• PubChem CID: 596828

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.505394
• LogD (pH = 7.4): 3.505394
• Log P: 3.505394
• Molar Refractivity: 44.6557 cm^3
• Polarizability: 17.893803 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid
• Boiling Point: 68°C/0.5mm; 68°C/0.5mm

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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: 90+%; 95+%; 97%