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

• ChemBase ID: 14123
• Molecular Formular: C9H5ClO2S
• Molecular Mass: 212.6528
• Monoisotopic Mass: 211.96987808
• SMILES: c1(sc2c(c1Cl)cccc2)C(=O)O
• Canonical SMILES: OC(=O)c1sc2c(c1Cl)cccc2
• InChI: InChI=1S/C9H5ClO2S/c10-7-5-3-1-2-4-6(5)13-8(7)9(11)12/h1-4H,(H,11,12)
• InChIKey: HJTMIYKPPPYDRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-1-benzothiophene-2-carboxylic acid
• IUPAC Traditional name: 3-chloro-1-benzothiophene-2-carboxylic acid
• Synonyms: 3-chloro-1-benzothiophene-2-carboxylic acid; 3-Chloro-benzo[b]thiophene-2-carboxylic acid; 3-Chlorobenzo[b]thiophene-2-carboxylic acid; 3-Chloro-benzo[b]thiophene carboxylic acid; 3-Chlorobenzo[b]thiophene-2-carboxylic acid; 3-氯苯并[b]噻吩-2-羧酸; 3-氯苯并[b]噻吩-2-甲酸

Database IDs

• CAS Number: 21211-22-3
• EC Number: 000-000-0
• MDL Number: MFCD00014579
• Beilstein Number: 1425602
• PubChem SID: 24881417; 160977430
• PubChem CID: 307964

CALCULATED PROPERTIES

• Acid pKa: 3.2130313
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9782945
• LogD (pH = 7.4): -0.19978467
• Log P: 3.2433376
• Molar Refractivity: 51.2432 cm^3
• Polarizability: 20.772463 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 265-267°C; 268-272 °C(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H5ClO2S

DETAILS

Sigma Aldrich - 592862

Packaging
1, 5 g in glass bottle