2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]acetonitrile

• ChemBase ID: 142675
• Molecular Formular: C11H7BrN2S
• Molecular Mass: 279.15568
• Monoisotopic Mass: 277.95133123
• SMILES: c1cc(ccc1c1csc(n1)CC#N)Br
• Canonical SMILES: N#CCc1scc(n1)c1ccc(cc1)Br
• InChI: InChI=1S/C11H7BrN2S/c12-9-3-1-8(2-4-9)10-7-15-11(14-10)5-6-13/h1-4,7H,5H2
• InChIKey: VBHJUUAUIGGAPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]acetonitrile
• IUPAC Traditional name: 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]acetonitrile
• Synonyms: [4-(4-Bromophenyl)-1,3-thiazol-2-yl]acetonitrile; 4-(4-Bromophenyl)-2-thiazoleacetonitrile; [4-(4-溴苯基)-1,3-噻唑-2-基]乙腈; 4-(4-溴苯基)-2-噻唑乙腈

Database IDs

• CAS Number: 94833-31-5
• MDL Number: MFCD00551793
• PubChem SID: 162236901; 24883957
• PubChem CID: 2790620

CALCULATED PROPERTIES

• Acid pKa: 11.07226
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.507104
• LogD (pH = 7.4): 3.5070167
• Log P: 3.507109
• Molar Refractivity: 63.4175 cm^3
• Polarizability: 25.31157 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125-129 °C(lit.)

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-37/38-41
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H318-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H7BrN2S

DETAILS

Sigma Aldrich - 653497

Packaging
1, 5 g in glass bottle