6-chloro-2,3-dihydro-1-benzothiophene-2-carboxylic acid

• ChemBase ID: 280041
• Molecular Formular: C9H7ClO2S
• Molecular Mass: 214.66868
• Monoisotopic Mass: 213.98552814
• SMILES: S1c2c(CC1C(=O)O)ccc(c2)Cl
• Canonical SMILES: OC(=O)C1Cc2c(S1)cc(cc2)Cl
• InChI: InChI=1S/C9H7ClO2S/c10-6-2-1-5-3-8(9(11)12)13-7(5)4-6/h1-2,4,8H,3H2,(H,11,12)
• InChIKey: CDZHZOSUCIBINM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2,3-dihydro-1-benzothiophene-2-carboxylic acid
• IUPAC Traditional name: 6-chloro-2,3-dihydro-1-benzothiophene-2-carboxylic acid
• Synonyms: 6-chloro-2,3-dihydro-1-benzothiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD08691379
• PubChem SID: 180665572
• PubChem CID: 16228646

CALCULATED PROPERTIES

• Acid pKa: 3.4713423
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.60479355
• LogD (pH = 7.4): -0.7597457
• Log P: 2.6240017
• Molar Refractivity: 52.9088 cm^3
• Polarizability: 20.591602 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.538

Product Information

• Purity: 95%