methyl[(2-nitrophenyl)methyl]amine

• ChemBase ID: 151917
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: CNCc1ccccc1[N+](=O)[O-]
• Canonical SMILES: CNCc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C8H10N2O2/c1-9-6-7-4-2-3-5-8(7)10(11)12/h2-5,9H,6H2,1H3
• InChIKey: WGILVXQNSFDASI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(2-nitrophenyl)methyl]amine
• IUPAC Traditional name: methyl[(2-nitrophenyl)methyl]amine
• Synonyms: N-Methyl-2-nitrobenzylamine; N-Methyl-2-nitrobenzenemethanamine; 2-Nitro-N-methylbenzylamine; N-METHYL-2-NITROBENZYLAMINE; N-甲基-2-硝基苄胺; 2-硝基-N-甲基苄胺

Database IDs

• CAS Number: 56222-08-3
• MDL Number: MFCD04039891
• PubChem SID: 24880241; 162246063
• PubChem CID: 409438

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4720083
• LogD (pH = 7.4): 0.111218885
• Log P: 1.4715788
• Molar Refractivity: 45.6265 cm^3
• Polarizability: 17.395336 Å^3
• Polar Surface Area: 55.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 110-120 °C/3 mmHg(lit.); 110-120°C/3mm
• Flash Point: >110°C(230°F)
• Density: 1.175; 1.1750 g/mL at 25 °C(lit.)
• Refractive Index: 1.5560; n20/D 1.5580(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280-P305+P351+P338-P302+P352-P321-P362-P332+P313
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: O2NC6H4CH2NHCH3

DETAILS

Sigma Aldrich - 565520

Packaging
5 g in glass bottle
Application
Reactant involved in the synthesis of biologically active molecules including:
• Calmodulin kinase II inhibitors1
• AP2238 derivatives2
• Cholinesterase inhibitors3
• Azole antifungal agents4