2,3-dichloro-1-benzothiophene

• ChemBase ID: 238899
• Molecular Formular: C8H4Cl2S
• Molecular Mass: 203.08836
• Monoisotopic Mass: 201.94107649
• SMILES: c1(c(c2c(s1)cccc2)Cl)Cl
• Canonical SMILES: Clc1c(Cl)sc2c1cccc2
• InChI: InChI=1S/C8H4Cl2S/c9-7-5-3-1-2-4-6(5)11-8(7)10/h1-4H
• InChIKey: ACKJNFZJNNOLCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dichloro-1-benzothiophene
• IUPAC Traditional name: 2,3-dichloro-1-benzothiophene
• Synonyms: 2,3-dichloro-1-benzothiophene

Database IDs

• MDL Number: MFCD01681796
• PubChem SID: 164294809
• PubChem CID: 79217

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.223356
• LogD (pH = 7.4): 4.223356
• Log P: 4.223356
• Molar Refractivity: 48.1676 cm^3
• Polarizability: 20.33223 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53 - 55°C
• Hydrophobicity(logP): 4.535

Product Information

• Purity: 95%