[(4-nitrophenyl)methyl](propyl)amine hydrochloride

• ChemBase ID: 150531
• Molecular Formular: C10H15ClN2O2
• Molecular Mass: 230.6913
• Monoisotopic Mass: 230.08220541
• SMILES: CCCNCc1ccc(cc1)[N+](=O)[O-].Cl
• Canonical SMILES: CCCNCc1ccc(cc1)[N+](=O)[O-].Cl
• InChI: InChI=1S/C10H14N2O2.ClH/c1-2-7-11-8-9-3-5-10(6-4-9)12(13)14;/h3-6,11H,2,7-8H2,1H3;1H
• InChIKey: LWISLZIFEARHJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-nitrophenyl)methyl](propyl)amine hydrochloride
• IUPAC Traditional name: [(4-nitrophenyl)methyl](propyl)amine hydrochloride
• Synonyms: PNBPA; 4-Nitro-N-propylbenzylamine hydrochloride; 4-Nitrobenzyl-n-propylamine hydrochloride; N-(n-Propyl)-4-nitrobenzylamine hydrochloride; 4-Nitro-N-(n-propyl)benzylamine hydrochloride; 4-Nitrobenzylpropylammonium chloride; N-(4-Nitrobenzyl)propylamine hydrochloride; N-Propyl-4-nitrobenzylamine hydrochloride; 4-硝基-N-丙基苄胺 盐酸盐; N-正丙基-4-硝基苯胺; 4-硝基苄基丙基氯化铵; N-(4-硝基苄基)丙胺 盐酸盐; N-正丙基-4-硝基苯胺 盐酸盐

Database IDs

• CAS Number: 68133-98-2
• EC Number: 268-721-5
• MDL Number: MFCD00012845
• Beilstein Number: 3714783
• PubChem SID: 24844929; 24853263; 162244692
• PubChem CID: 109563

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8094424
• LogD (pH = 7.4): 0.34650466
• Log P: 2.3509092
• Molar Refractivity: 54.8991 cm^3
• Polarizability: 21.071587 Å^3
• Polar Surface Area: 55.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228-234°C; 232-234 °C; 233-235 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99.0% (AT); 98%; 99%
• Grade: purum
• Linear Formula: O2NC6H4CH2NHCH2CH2CH3 · HCl
• Empirical Formula (Hill Notation): C10H14N2O2 · HCl

DETAILS

Sigma Aldrich - 221910

Packaging
5 g in glass bottle

REFERENCES

• Reagent for the determination of small quantities of isocyanates, e.g. from tobacco smoke, in air, by TLC or HPLC analysis of the ureas: Anal. Chem., 46, 1845 (1974); 48, 497 (1976); 51, 1106, 1868 (1979); J. Liq. Chromat., 2, 763 (1979).