benzene-1,3-dicarboxamide

• ChemBase ID: 54195
• Molecular Formular: C8H8N2O2
• Molecular Mass: 164.16132
• Monoisotopic Mass: 164.05857751
• SMILES: c1cc(cc(c1)C(=O)N)C(=O)N
• Canonical SMILES: NC(=O)c1cccc(c1)C(=O)N
• InChI: InChI=1S/C8H8N2O2/c9-7(11)5-2-1-3-6(4-5)8(10)12/h1-4H,(H2,9,11)(H2,10,12)
• InChIKey: QZUPTXGVPYNUIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzene-1,3-dicarboxamide
• IUPAC Traditional name: isophthalamide
• Synonyms: Isophthalamide; Isophthalamide; 异邻苯二甲酰亚胺

Database IDs

• CAS Number: 1740-57-4
• EC Number: 217-104-9
• MDL Number: MFCD00014801
• Beilstein Number: 2045544
• PubChem SID: 162058958
• PubChem CID: 74445

CALCULATED PROPERTIES

• Acid pKa: 13.659487
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.32547456
• LogD (pH = 7.4): -0.3254734
• Log P: -0.3254736
• Molar Refractivity: 44.2148 cm^3
• Polarizability: 16.03234 Å^3
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 281-282°C

Safety Information

• Storage Warning: IRRITANT
• RTECS: CZ2201000
• Safety Statements: 22-24/25
• TSCA Listed: false; 否

Product Information

• Purity: 95+%; 98%

DETAILS

MP Biomedicals - 05221058

MP Biomedicals Rare Chemical collection