2-(3-nitrophenyl)ethan-1-amine hydrochloride

• ChemBase ID: 140802
• Molecular Formular: C8H11ClN2O2
• Molecular Mass: 202.63814
• Monoisotopic Mass: 202.05090528
• SMILES: c1cc(cc(c1)[N+](=O)[O-])CCN.Cl
• Canonical SMILES: NCCc1cccc(c1)[N+](=O)[O-].Cl
• InChI: InChI=1S/C8H10N2O2.ClH/c9-5-4-7-2-1-3-8(6-7)10(11)12;/h1-3,6H,4-5,9H2;1H
• InChIKey: IZWJXFFJQRETII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-nitrophenyl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(3-nitrophenyl)ethanamine hydrochloride
• Synonyms: 3-Nitrobenzeneethanamine hydrochloride; 3-Nitrophenethylamine hydrochloride; 2-(3-nitrophenyl)ethan-1-amine hydrochloride; 间硝基苯乙胺盐酸盐; 3-硝基苯乙胺 盐酸盐

Database IDs

• CAS Number: 19008-62-9
• MDL Number: MFCD08059237
• PubChem SID: 24884537; 162235042
• PubChem CID: 44557944

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6780834
• LogD (pH = 7.4): -0.9170374
• Log P: 1.3276596
• Molar Refractivity: 46.6111 cm^3
• Polarizability: 17.322672 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C; 211-215 °C
• Hydrophobicity(logP): 1.176

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C8H11ClN2O2

DETAILS

Sigma Aldrich - 661686

Packaging
1 g in glass bottle