2-amino-1-(4-nitrophenyl)ethan-1-ol hydrochloride

• ChemBase ID: 230631
• Molecular Formular: C8H11ClN2O3
• Molecular Mass: 218.63754
• Monoisotopic Mass: 218.0458199
• SMILES: [N+](=O)(c1ccc(cc1)C(O)CN)[O-].Cl
• Canonical SMILES: NCC(c1ccc(cc1)[N+](=O)[O-])O.Cl
• InChI: InChI=1S/C8H10N2O3.ClH/c9-5-8(11)6-1-3-7(4-2-6)10(12)13;/h1-4,8,11H,5,9H2;1H
• InChIKey: DEXQHYFOYNPWIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(4-nitrophenyl)ethan-1-ol hydrochloride
• IUPAC Traditional name: 2-amino-1-(4-nitrophenyl)ethanol hydrochloride
• Synonyms: 2-amino-1-(4-nitrophenyl)ethanol hydrochloride

Database IDs

• CAS Number: 68215-44-1
• MDL Number: MFCD00182655
• PubChem SID: 164286541
• PubChem CID: 12433516

CALCULATED PROPERTIES

• Acid pKa: 13.946093
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.510097
• LogD (pH = 7.4): -1.236798
• Log P: 0.4086635
• Molar Refractivity: 47.8186 cm^3
• Polarizability: 18.045929 Å^3
• Polar Surface Area: 92.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): 0.018

Product Information

• Purity: 95%
• Salt Data: HCl