5-chloro-3-methyl-1-benzothiophene

• ChemBase ID: 7366
• Molecular Formular: C9H7ClS
• Molecular Mass: 182.66988
• Monoisotopic Mass: 181.9956989
• SMILES: c1(C)c2c(sc1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)c(C)cs2
• InChI: InChI=1S/C9H7ClS/c1-6-5-11-9-3-2-7(10)4-8(6)9/h2-5H,1H3
• InChIKey: UWDQVEPXORTQFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-methyl-1-benzothiophene
• IUPAC Traditional name: 5-chloro-3-methyl-1-benzothiophene
• Synonyms: 5-Chloro-3-methylbenzo[b]thiophene; 5-Chloro-3-methylthianaphthene; 5-Chloro-3-methylbenzo[b]thiophene; 5-氯-3-甲基苯并[b]噻酚

Database IDs

• CAS Number: 19404-18-3
• MDL Number: MFCD00052506
• PubChem SID: 160970673
• PubChem CID: 317317

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.9667368
• LogD (pH = 7.4): 3.9667368
• Log P: 3.9667368
• Molar Refractivity: 49.2441 cm^3
• Polarizability: 20.113106 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 33-36°C; 33-36°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false; 否

Product Information

• Purity: 96%; 97%