(4-nitrophenyl)methanamine hydrochloride

• ChemBase ID: 10748
• Molecular Formular: C7H9ClN2O2
• Molecular Mass: 188.61156
• Monoisotopic Mass: 188.03525522
• SMILES: [N+](=O)([O-])c1ccc(cc1)CN.Cl
• Canonical SMILES: NCc1ccc(cc1)[N+](=O)[O-].Cl
• InChI: InChI=1S/C7H8N2O2.ClH/c8-5-6-1-3-7(4-2-6)9(10)11;/h1-4H,5,8H2;1H
• InChIKey: SMIXZZMSWYOQPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-nitrophenyl)methanamine hydrochloride
• IUPAC Traditional name: P-nitrobenzylamine hydrochloride
• Synonyms: 4-Nitrobenzylamine hydrochloride; (4-nitrophenyl)methanamine hydrochloride; 4-Nitrobenzylamine hydrochloride; 4-硝基苯甲胺 盐酸盐; 4-硝基苯甲基胺盐酸盐

Database IDs

• CAS Number: 18600-42-5
• EC Number: 242-441-3
• MDL Number: MFCD00012863
• Beilstein Number: 3629994
• PubChem SID: 160974055; 24851487
• PubChem CID: 11252467

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9100186
• LogD (pH = 7.4): -0.7458373
• Log P: 1.0389985
• Molar Refractivity: 40.8519 cm^3
• Polarizability: 15.5592785 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~265 °C (dec.)(lit.); 249 - 251°C; 255-257°C(dec); 255-257°C dec.
• Hydrophobicity(logP): 0.837

Safety Information

• Storage Warning: IRRITANT, HYGROSCOPIC
• RTECS: DP6705000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• 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: ≥97.0% (TLC/AT); 95%; 97%
• Grade: technical
• Linear Formula: O2NC6H4CH2NH2 · HCl

DETAILS

Sigma Aldrich - 191434

Packaging
25 g in poly bottle
5 g in glass bottle