1-chloronaphtho[2,1-b]thiophene-2-carboxylic acid

• ChemBase ID: 25770
• Molecular Formular: C13H7ClO2S
• Molecular Mass: 262.71148
• Monoisotopic Mass: 261.98552814
• SMILES: c1(c(c2c(s1)ccc1c2cccc1)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1sc2c(c1Cl)c1ccccc1cc2
• InChI: InChI=1S/C13H7ClO2S/c14-11-10-8-4-2-1-3-7(8)5-6-9(10)17-12(11)13(15)16/h1-6H,(H,15,16)
• InChIKey: YBSJKVJFNLILQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 85589-69-1
• MDL Number: MFCD03791229
• PubChem SID: 160989077
• PubChem CID: 2764078

CALCULATED PROPERTIES

• Polarizability: 28.253082 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 3.2122488
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9670352
• LogD (pH = 7.4): 0.78955114
• Log P: 4.2328143
• Molar Refractivity: 67.6934 cm^3

PROPERTIES

Physical Property

• Melting Point: 246 - 248 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%