2-bromo-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 64115
• Molecular Formular: C4H2BrNO2S
• Molecular Mass: 208.03318
• Monoisotopic Mass: 206.89896131
• SMILES: s1c(cnc1Br)C(=O)O
• Canonical SMILES: OC(=O)c1cnc(s1)Br
• InChI: InChI=1S/C4H2BrNO2S/c5-4-6-1-2(9-4)3(7)8/h1H,(H,7,8)
• InChIKey: BESGTWHUMYHYEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-bromo-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-bromothiazole-5-carboxylic acid; 2-Bromothiazole-5-carboxylic acid; 2-Bromo-1,3-thiazole-5-carboxylic acid 97%; 2-Bromo-5-thiazolecarboxylic acid; 2-溴噻唑,-5-羧酸; 2-溴噻唑-5-甲酸

Database IDs

• CAS Number: 54045-76-0; 41731-83-3
• MDL Number: MFCD04115730
• PubChem SID: 162029854; 24883198
• PubChem CID: 2763210

CALCULATED PROPERTIES

• Acid pKa: 3.1775413
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.81231505
• LogD (pH = 7.4): -1.9631968
• Log P: 1.4861281
• Molar Refractivity: 35.9315 cm^3
• Polarizability: 13.870072 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180-184°C; 181-183°C; 182 °C (dec.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 43
• Safety Statements: 26-37; 36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H317
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C4H2BrNO2S

DETAILS

Sigma Aldrich - 642487

Packaging
1, 5 g in glass bottle