2-amino-5-formylbenzonitrile

• ChemBase ID: 61842
• Molecular Formular: C8H6N2O
• Molecular Mass: 146.14604
• Monoisotopic Mass: 146.04801282
• SMILES: c1(C#N)c(ccc(c1)C=O)N
• Canonical SMILES: O=Cc1ccc(c(c1)C#N)N
• InChI: InChI=1S/C8H6N2O/c9-4-7-3-6(5-11)1-2-8(7)10/h1-3,5H,10H2
• InChIKey: XAAOIISWHPZUEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-formylbenzonitrile
• IUPAC Traditional name: 2-amino-5-formylbenzonitrile
• Synonyms: 2-Amino-5-formylbenzonitrile

Database IDs

• CAS Number: 22782-40-7
• MDL Number: MFCD15528699
• PubChem SID: 162027581
• PubChem CID: 15067194

CALCULATED PROPERTIES

• Acid pKa: 18.587687
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7129015
• LogD (pH = 7.4): 0.71291816
• Log P: 0.7129184
• Molar Refractivity: 43.064 cm^3
• Polarizability: 15.194489 Å^3
• Polar Surface Area: 66.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154 °C; 152-154°C

Safety Information

• Storage Condition: Store under N2 at 4°C
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%