methyl[2-(4-nitrophenyl)ethyl]amine hydrochloride

• ChemBase ID: 152734
• Molecular Formular: C9H13ClN2O2
• Molecular Mass: 216.66472
• Monoisotopic Mass: 216.06655535
• SMILES: CNCCc1ccc(cc1)[N+](=O)[O-].Cl
• Canonical SMILES: CNCCc1ccc(cc1)[N+](=O)[O-].Cl
• InChI: InChI=1S/C9H12N2O2.ClH/c1-10-7-6-8-2-4-9(5-3-8)11(12)13;/h2-5,10H,6-7H2,1H3;1H
• InChIKey: VGJDSNZOPPZCTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[2-(4-nitrophenyl)ethyl]amine hydrochloride
• IUPAC Traditional name: methyl[2-(4-nitrophenyl)ethyl]amine hydrochloride
• Synonyms: N-Methyl-2-(4-nitrophenyl)ethylamine hydrochloride; N-Methyl-4-nitrophenethylamine hydrochloride; N-甲基-2-(4-硝基苯基)乙胺 盐酸盐; N-甲基-4-硝基苯乙胺 盐酸盐

Database IDs

• CAS Number: 166943-39-1
• MDL Number: MFCD00674535
• PubChem SID: 24885573; 162246877
• PubChem CID: 16218354

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4567618
• LogD (pH = 7.4): -0.7260614
• Log P: 1.7602401
• Molar Refractivity: 51.3857 cm^3
• Polarizability: 19.159662 Å^3
• Polar Surface Area: 57.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0% (AT); ≥99.0% (HPLC); 99.0-101.0% (AgNO3, titration)
• Empirical Formula (Hill Notation): C9H12N2O2 · HCl

DETAILS

Sigma Aldrich - 68054

Packaging
10 g in poly bottle