5-(5-bromothiophen-2-yl)-1H-1,2,3,4-tetrazole

• ChemBase ID: 142047
• Molecular Formular: C5H3BrN4S
• Molecular Mass: 231.07312
• Monoisotopic Mass: 229.92617912
• SMILES: c1cc(sc1c1[nH]nnn1)Br
• Canonical SMILES: Brc1ccc(s1)c1nnn[nH]1
• InChI: InChI=1S/C5H3BrN4S/c6-4-2-1-3(11-4)5-7-9-10-8-5/h1-2H,(H,7,8,9,10)
• InChIKey: GJHHXCMGAACACG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-bromothiophen-2-yl)-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-(5-bromothiophen-2-yl)-1H-1,2,3,4-tetrazole
• Synonyms: 5-(5-bromothiophen-2-yl)-1H-1,2,3,4-tetrazole; 5-(5-Bromo-2-thienyl)-1H-tetrazole; 5-(5-Bromo-2-thienyl)-1H-tetrazole solution; 5-(5-溴-2-噻吩基)-1H-四唑; 5-(5-溴-2-噻吩基)-1H-四唑 溶液

Database IDs

• CAS Number: 211943-12-3
• EC Number: 000-000-0
• MDL Number: MFCD01075734
• PubChem SID: 24883439; 162236278
• PubChem CID: 7021538

CALCULATED PROPERTIES

• Acid pKa: 3.7681572
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.59109855
• LogD (pH = 7.4): 0.35798436
• Log P: 1.9657025
• Molar Refractivity: 57.0928 cm^3
• Polarizability: 17.426952 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 225°C dec.
• Boiling Point: 157-158 °C
• Flash Point: 129.2 °F; 54 °C
• Density: 1.087 g/mL at 25 °C
• Refractive Index: n20/D 1.4640
• Hydrophobicity(logP): 1.756

Safety Information

• European Hazard Symbols: Toxic (T); Irritant (Xi)
• UN Number: 2265
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 36/37/38; 61-10-20/21-36/37/38
• Safety Statements: 26-37; 53-26-36/37-45
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H315-H319-H332-H335-H360D; H315-H319-H335
• GHS Precautionary statements: P201-P261-P305 + P351 + P338-P308 + P313; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2265 3/PG 3

Product Information

• Purity: 95%; 98+%
• Concentration: 30% in DMF
• Empirical Formula (Hill Notation): C5H3BrN4S

DETAILS

Sigma Aldrich - 646180

Other Notes
Solid Material is a potential explosive (DSC on solid 806 J/g at 239°C).
Packaging
1, 5 mL in glass bottle