3-bromo-1-benzothiophene-2-carboxylic acid

• ChemBase ID: 136578
• Molecular Formular: C9H5BrO2S
• Molecular Mass: 257.1038
• Monoisotopic Mass: 255.9193624
• SMILES: c1ccc2c(c1)c(c(s2)C(=O)O)Br
• Canonical SMILES: OC(=O)c1sc2c(c1Br)cccc2
• InChI: InChI=1S/C9H5BrO2S/c10-7-5-3-1-2-4-6(5)13-8(7)9(11)12/h1-4H,(H,11,12)
• InChIKey: UDLGTTKXEYIEMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1-benzothiophene-2-carboxylic acid
• IUPAC Traditional name: 3-bromo-1-benzothiophene-2-carboxylic acid
• Synonyms: 3-Bromobenzothiophene-2-carboxylic acid; 3-溴苯并噻吩-2-羧酸

Database IDs

• CAS Number: 29174-66-1
• MDL Number: MFCD00466543
• PubChem SID: 162230848; 24883907; 24883565
• PubChem CID: 12238749

CALCULATED PROPERTIES

• Acid pKa: 3.222739
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.15214
• LogD (pH = 7.4): -0.033310395
• Log P: 3.4080455
• Molar Refractivity: 54.0612 cm^3
• Polarizability: 21.695688 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 275-279 °C; 275-279 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-43
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Grade: purum
• Empirical Formula (Hill Notation): C9H5BrO2S

DETAILS

Sigma Aldrich - 649732

Packaging
1 g in glass bottle