Benzoic acid, p-nitro-, 1-bromo-3-methyl-1-pentyn-3-yl ester

Base Information

• Chemical Name: Benzoic acid, p-nitro-, 1-bromo-3-methyl-1-pentyn-3-yl ester
• CAS No.: 100375-67-5
• Molecular Formula: C₁₃H₁₂BrNO₄
• Molecular Weight: 326.147
• DSSTox Substance ID: DTXSID50905450
• Nikkaji Number: J69.090B

Synonyms:BRN 3389398;1-Pentyn-3-ol, 1-bromo-3-methyl-, p-nitrobenzoate;100375-67-5;Benzoic acid, p-nitro-, 1-bromo-3-methyl-1-pentyn-3-yl ester;4-09-00-01087 (Beilstein Handbook Reference);C13H12BrNO4;C13-H12-Br-N-O4;DTXSID50905450;LS-102315;1-BROMO-3-METHYLPENT-1-YN-3-YL 4-NITROBENZOATE;4-Nitrobenzoic acid 3-bromo-1-ethyl-1-methyl-2-propynyl ester

Chemical Property of Benzoic acid, p-nitro-, 1-bromo-3-methyl-1-pentyn-3-yl ester

Chemical Property:

• Vapor Pressure: 9.56E-08mmHg at 25°C
• Boiling Point: 434.3°Cat760mmHg
• Flash Point: 216.5°C
• Density: 1.494g/cm³
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 324.99497
• Heavy Atom Count: 19
• Complexity: 411

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(C)(C#CBr)OC(=O)C1=CC=C(C=C1)[N+](=O)[O-]

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