(3-nitrophenyl)methanamine hydrochloride

• ChemBase ID: 10747
• Molecular Formular: C7H9ClN2O2
• Molecular Mass: 188.61156
• Monoisotopic Mass: 188.03525522
• SMILES: c1(cc(ccc1)[N+](=O)[O-])CN.Cl
• Canonical SMILES: NCc1cccc(c1)[N+](=O)[O-].Cl
• InChI: InChI=1S/C7H8N2O2.ClH/c8-5-6-2-1-3-7(4-6)9(10)11;/h1-4H,5,8H2;1H
• InChIKey: DLZXLCHQWOZGSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-nitrophenyl)methanamine hydrochloride
• IUPAC Traditional name: (3-nitrophenyl)methanamine hydrochloride
• Synonyms: (3-nitrophenyl)methanamine hydrochloride; 3-Nitrobenzylamine hydrochloride; 3-Nitrobenzylamine hydrochloride; 3-硝基苯甲胺 盐酸; 3-硝基苯甲胺 盐酸盐

Database IDs

• CAS Number: 26177-43-5
• EC Number: 247-502-8
• MDL Number: MFCD00012858
• PubChem SID: 160974054; 24851503
• PubChem CID: 2724030

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.885001
• LogD (pH = 7.4): -0.6281258
• Log P: 1.0389985
• Molar Refractivity: 40.8519 cm^3
• Polarizability: 15.55933 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C; 229-231 °C(lit.); 229-231°C; ca 225°C dec.
• Hydrophobicity(logP): 0.837

Safety Information

• Storage Warning: IRRITANT, HYGROSCOPIC
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 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: 95%; 97%
• Linear Formula: O2NC6H4CH2NH2 · HCl

DETAILS

Sigma Aldrich - 191663

Packaging
1, 5 g in glass bottle