2-(aminomethyl)-4-nitrophenol hydrochloride

• ChemBase ID: 234603
• Molecular Formular: C7H9ClN2O3
• Molecular Mass: 204.61096
• Monoisotopic Mass: 204.03016984
• SMILES: [N+](=O)(c1cc(c(cc1)O)CN)[O-].Cl
• Canonical SMILES: NCc1cc(ccc1O)[N+](=O)[O-].Cl
• InChI: InChI=1S/C7H8N2O3.ClH/c8-4-5-3-6(9(11)12)1-2-7(5)10;/h1-3,10H,4,8H2;1H
• InChIKey: BCEWUQSDFWXWQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(aminomethyl)-4-nitrophenol hydrochloride
• IUPAC Traditional name: 2-(aminomethyl)-4-nitrophenol hydrochloride
• Synonyms: 2-(aminomethyl)-4-nitrophenol hydrochloride

Database IDs

• CAS Number: 7383-11-1
• MDL Number: MFCD07287809
• PubChem SID: 164290513
• PubChem CID: 16244926

CALCULATED PROPERTIES

• Acid pKa: 5.8693686
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.62837774
• LogD (pH = 7.4): -0.124641895
• Log P: -0.11842852
• Molar Refractivity: 43.837 cm^3
• Polarizability: 16.205362 Å^3
• Polar Surface Area: 92.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): 0.756

Product Information

• Purity: 95%
• Salt Data: HCl