4-nitronaphthalen-1-amine

• ChemBase ID: 82216
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: [N+](=O)(c1c2c(c(cc1)N)cccc2)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c2c1cccc2)N
• InChI: InChI=1S/C10H8N2O2/c11-9-5-6-10(12(13)14)8-4-2-1-3-7(8)9/h1-6H,11H2
• InChIKey: BVPJPRYNQHAOPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitronaphthalen-1-amine
• IUPAC Traditional name: 4-nitronaphthalen-1-amine
• Synonyms: 4-Nitronaphthalen-1-amine; 1-Amino-4-nitronaphthalene; 4-NITRO-1-NAPHTHYLAMINE; 1-Amino-4-nitronaphthalene; 4-Nitro-1-naphthylamine; 1-氨基-4-硝基萘; 4-硝基-1-萘胺

Database IDs

• CAS Number: 776-34-1
• EC Number: 212-277-7
• MDL Number: MFCD00004026
• Beilstein Number: 2211897
• PubChem SID: 24891163; 162069335; 24846230
• PubChem CID: 13057

CALCULATED PROPERTIES

• Acid pKa: 18.903925
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0737538
• LogD (pH = 7.4): 2.0737805
• Log P: 2.0737808
• Molar Refractivity: 53.5291 cm^3
• Polarizability: 20.833355 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190-193 °C(lit.); 190-193°C; 191-193 °C

Safety Information

• Storage Warning: Irritant
• RTECS: QM4370000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥95.0% (HPLC); 97%
• Grade: purum
• Linear Formula: H2NC10H6NO2

DETAILS

MP Biomedicals - 05212089

MP Biomedicals Rare Chemical collection

Sigma Aldrich - A70003

Packaging
1, 5 g in glass bottle