3-chloro-6-fluoro-1-benzothiophene-2-carboxylic acid

• ChemBase ID: 25762
• Molecular Formular: C9H4ClFO2S
• Molecular Mass: 230.6432632
• Monoisotopic Mass: 229.96045627
• SMILES: c1(sc2c(c1Cl)ccc(c2)F)C(=O)O
• Canonical SMILES: Fc1ccc2c(c1)sc(c2Cl)C(=O)O
• InChI: InChI=1S/C9H4ClFO2S/c10-7-5-2-1-4(11)3-6(5)14-8(7)9(12)13/h1-3H,(H,12,13)
• InChIKey: HSRSWUJIPYUCSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-fluoro-1-benzothiophene-2-carboxylic acid
• IUPAC Traditional name: 3-chloro-6-fluoro-1-benzothiophene-2-carboxylic acid
• Synonyms: 3-Chloro-6-fluoro-1-benzothiophene-2-carboxylic acid; 3-Chloro-6-fluorobenzo[b]thiophene-2-carboxylic acid; 3-Chloro-6-fluorobenzo[b]thiophene-2-carboxylic acid; 3-氯-6-氟苯并[b]噻吩-2-羧酸

Database IDs

• CAS Number: 34576-92-6
• MDL Number: MFCD00228531
• PubChem SID: 24883486; 160989069
• PubChem CID: 750330

CALCULATED PROPERTIES

• Acid pKa: 3.2146173
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1224887
• LogD (pH = 7.4): -0.05679634
• Log P: 3.3860395
• Molar Refractivity: 51.4596 cm^3
• Polarizability: 20.526735 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 293-297 °C(lit.)

Safety Information

• Storage Warning: Harmful; IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H4ClFO2S

DETAILS

Sigma Aldrich - 646806

Packaging
1, 5 g in glass bottle