3-chloro-2-(chloromethyl)-1-benzothiophene

• ChemBase ID: 252037
• Molecular Formular: C9H6Cl2S
• Molecular Mass: 217.11494
• Monoisotopic Mass: 215.95672655
• SMILES: c1(c(c2c(s1)cccc2)Cl)CCl
• Canonical SMILES: ClCc1sc2c(c1Cl)cccc2
• InChI: InChI=1S/C9H6Cl2S/c10-5-8-9(11)6-3-1-2-4-7(6)12-8/h1-4H,5H2
• InChIKey: ARJXIOJZPWAPOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-(chloromethyl)-1-benzothiophene
• IUPAC Traditional name: 3-chloro-2-(chloromethyl)-1-benzothiophene
• Synonyms: 3-chloro-2-(chloromethyl)-1-benzothiophene

Database IDs

• MDL Number: MFCD07850241
• PubChem SID: 164307947
• PubChem CID: 9115259

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.172997
• LogD (pH = 7.4): 4.172997
• Log P: 4.172997
• Molar Refractivity: 53.8539 cm^3
• Polarizability: 22.04125 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 79°C
• Hydrophobicity(logP): 4.489

Product Information

• Purity: 95%