2-(2-nitrophenyl)ethan-1-amine

• ChemBase ID: 283251
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: [N+](=O)(c1c(CCN)cccc1)[O-]
• Canonical SMILES: NCCc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C8H10N2O2/c9-6-5-7-3-1-2-4-8(7)10(11)12/h1-4H,5-6,9H2
• InChIKey: UIYSCXBCJJMZQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-nitrophenyl)ethan-1-amine
• IUPAC Traditional name: 2-(2-nitrophenyl)ethanamine
• Synonyms: 2-(2-nitrophenyl)ethan-1-amine; 2-(2-NITROPHENYL)ETHANAMINE

Database IDs

• CAS Number: 33100-15-1
• MDL Number: MFCD06212598
• PubChem SID: 180668782
• PubChem CID: 12498123

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6666017
• LogD (pH = 7.4): -0.78200066
• Log P: 1.3276596
• Molar Refractivity: 45.6069 cm^3
• Polarizability: 17.324444 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.096

Product Information

• Purity: 95%; 98%