4-bromo-2-[(1Z)-2-nitroprop-1-en-1-yl]thiophene

• ChemBase ID: 296006
• Molecular Formular: C7H6BrNO2S
• Molecular Mass: 248.09704
• Monoisotopic Mass: 246.93026144
• SMILES: C/C(=C/c1cc(cs1)Br)/[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)/C(=C\c1cc(cs1)Br)/C
• InChI: InChI=1S/C7H6BrNO2S/c1-5(9(10)11)2-7-3-6(8)4-12-7/h2-4H,1H3/b5-2-
• InChIKey: DEFWRSIMNNRSKK-DJWKRKHSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-[(1Z)-2-nitroprop-1-en-1-yl]thiophene
• IUPAC Traditional name: 4-bromo-2-[(1Z)-2-nitroprop-1-en-1-yl]thiophene
• Synonyms: 4-Bromo-2-(2-nitro-1-propenyl)thiophene; 4-溴-2-(2-硝基-1-丙烯基)噻吩

Database IDs

• CAS Number: 175205-19-3
• MDL Number: MFCD00052971
• PubChem SID: 180681537
• PubChem CID: 5906915

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8906214
• LogD (pH = 7.4): 2.8906214
• Log P: 2.8906214
• Molar Refractivity: 51.3759 cm^3
• Polarizability: 19.282146 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88-90°C

Safety Information

• European Hazard Symbols: X
• Risk Statements: 20/21/22-36-37-38
• Safety Statements: 26-36/37/39
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H311-H332-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%