(2-nitrophenyl)methanamine hydrochloride

• ChemBase ID: 151689
• Molecular Formular: C7H9ClN2O2
• Molecular Mass: 188.61156
• Monoisotopic Mass: 188.03525522
• SMILES: c1ccc(c(c1)CN)[N+](=O)[O-].Cl
• Canonical SMILES: NCc1ccccc1[N+](=O)[O-].Cl
• InChI: InChI=1S/C7H8N2O2.ClH/c8-5-6-3-1-2-4-7(6)9(10)11;/h1-4H,5,8H2;1H
• InChIKey: BASJTVIZZDEQBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-nitrophenyl)methanamine hydrochloride
• IUPAC Traditional name: (2-nitrophenyl)methanamine hydrochloride
• Synonyms: (2-nitrophenyl)methanamine hydrochloride; 2-Nitrobenzenemethanamine hydrochloride; 2-Nitrobenzylamine hydrochloride; 2-硝基苯甲基胺 盐酸盐; 2-硝基苯甲胺 盐酸盐

Database IDs

• CAS Number: 24835-08-3
• MDL Number: MFCD00136280
• PubChem SID: 24853535; 162245839
• PubChem CID: 12235442

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7952238
• LogD (pH = 7.4): -0.33831522
• Log P: 1.0389985
• Molar Refractivity: 40.8519 cm^3
• Polarizability: 15.559659 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 247 °C (dec.)(lit.); 249 - 251°C; 250°C dec.
• Hydrophobicity(logP): 0.757

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37-60
• TSCA Listed: 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: 95%; 95+%; 98%
• Linear Formula: O2NC6H4CH2NH2 · HCl

DETAILS

Sigma Aldrich - 225967

Packaging
5 g in glass bottle
Application
Reactant involved in synthesis of:
• Tetrahydroisoquinolines via Heck-aza-Michael reactions1
• Aminomethylphenylamine scaffolds for factor Xa inhibition2
• Squaryliamides for mannosyltransferase inhibition3
• Fluorescent two-photon absorption benzothiadiazole dyes4