2-bromo-1,3,4-thiadiazole

• ChemBase ID: 22321
• Molecular Formular: C2HBrN2S
• Molecular Mass: 165.01174
• Monoisotopic Mass: 163.90438104
• SMILES: n1nc(sc1)Br
• Canonical SMILES: Brc1nncs1
• InChI: InChI=1S/C2HBrN2S/c3-2-5-4-1-6-2/h1H
• InChIKey: DQBCRVIBTFHJLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1,3,4-thiadiazole
• IUPAC Traditional name: 2-bromo-1,3,4-thiadiazole
• Synonyms: 2-Bromo-1,3,4-thiadiazole; 2-Bromo-1,3,4-thiadiazole; 2-Bromo-1,3,4-thiadiazole 97%

Database IDs

• CAS Number: 61929-24-6
• MDL Number: MFCD04115375
• PubChem SID: 160985628
• PubChem CID: 2795198

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8123589
• LogD (pH = 7.4): 0.81235904
• Log P: 0.81235904
• Molar Refractivity: 29.014 cm^3
• Polarizability: 10.57274 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68°C; 68-69°C; 68-73 °C
• Hydrophobicity(logP): 0.144

Safety Information

• Storage Warning: Irritant; IRRITANT, KEEP COLD, STORED UNDER ARGON
• TSCA Listed: false
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 96%; 97%; 98%
• Empirical Formula (Hill Notation): C2HBrN2S

DETAILS

Sigma Aldrich - 749532

包装
1 g in glass bottle