1-chloronaphtho[2,1-b]thiophene-2-carbonitrile

• ChemBase ID: 42454
• Molecular Formular: C13H6ClNS
• Molecular Mass: 243.71144
• Monoisotopic Mass: 242.99094788
• SMILES: c1(c(c2c(s1)ccc1c2cccc1)Cl)C#N
• Canonical SMILES: N#Cc1sc2c(c1Cl)c1ccccc1cc2
• InChI: InChI=1S/C13H6ClNS/c14-13-11(7-15)16-10-6-5-8-3-1-2-4-9(8)12(10)13/h1-6H
• InChIKey: ZTNQHQXCKYTLGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloronaphtho[2,1-b]thiophene-2-carbonitrile
• IUPAC Traditional name: 1-chloronaphtho[2,1-b]thiophene-2-carbonitrile
• Synonyms: 1-Chloronaphtho[2,1-b]thiophene-2-carbonitrile

Database IDs

• MDL Number: MFCD03791242
• PubChem SID: 162047217
• PubChem CID: 2764428

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.431328
• LogD (pH = 7.4): 4.431328
• Log P: 4.431328
• Molar Refractivity: 66.1588 cm^3
• Polarizability: 27.79141 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144 °C; 142-144°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%