(2-chloro-5-nitrophenyl)methanamine hydrochloride

• ChemBase ID: 237417
• Molecular Formular: C7H8Cl2N2O2
• Molecular Mass: 223.05662
• Monoisotopic Mass: 221.99628287
• SMILES: [N+](=O)(c1cc(c(cc1)Cl)CN)[O-].Cl
• Canonical SMILES: NCc1cc(ccc1Cl)[N+](=O)[O-].Cl
• InChI: InChI=1S/C7H7ClN2O2.ClH/c8-7-2-1-6(10(11)12)3-5(7)4-9;/h1-3H,4,9H2;1H
• InChIKey: GXCLYHPWCNWNFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloro-5-nitrophenyl)methanamine hydrochloride
• IUPAC Traditional name: (2-chloro-5-nitrophenyl)methanamine hydrochloride
• Synonyms: (2-chloro-5-nitrophenyl)methanamine hydrochloride

Database IDs

• MDL Number: MFCD22369947
• PubChem SID: 164293327
• PubChem CID: 24192921

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2219269
• LogD (pH = 7.4): 0.18172777
• Log P: 1.6430432
• Molar Refractivity: 46.6609 cm^3
• Polarizability: 17.491348 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 254 - 256°C
• Hydrophobicity(logP): 1.55

Product Information

• Purity: 95%