5-chloro-1-benzothiophene-2-carbonitrile

• ChemBase ID: 51501
• Molecular Formular: C9H4ClNS
• Molecular Mass: 193.65276
• Monoisotopic Mass: 192.97529781
• SMILES: s1c(cc2c1ccc(c2)Cl)C#N
• Canonical SMILES: N#Cc1cc2c(s1)ccc(c2)Cl
• InChI: InChI=1S/C9H4ClNS/c10-7-1-2-9-6(3-7)4-8(5-11)12-9/h1-4H
• InChIKey: LEIZUMNQYDLPMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1-benzothiophene-2-carbonitrile
• IUPAC Traditional name: 5-chloro-1-benzothiophene-2-carbonitrile
• Synonyms: 5-Chloro-1-benzothiophene-2-carbonitrile

Database IDs

• CAS Number: 23622-24-4
• MDL Number: MFCD13181028
• PubChem SID: 162056264
• PubChem CID: 51072024

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.441851
• LogD (pH = 7.4): 3.441851
• Log P: 3.441851
• Molar Refractivity: 49.7086 cm^3
• Polarizability: 20.202162 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132 °C; 130-132°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%