5-nitro-2,3-dihydro-1H-indole

• ChemBase ID: 10237
• Molecular Formular: C8H8N2O2
• Molecular Mass: 164.16132
• Monoisotopic Mass: 164.05857751
• SMILES: [N+](=O)([O-])c1cc2c(cc1)NCC2
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)CCN2
• InChI: InChI=1S/C8H8N2O2/c11-10(12)7-1-2-8-6(5-7)3-4-9-8/h1-2,5,9H,3-4H2
• InChIKey: WJQWYAJTPPYORB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-2,3-dihydro-1H-indole
• IUPAC Traditional name: 5-nitro-2,3-dihydro-1H-indole
• Synonyms: 5-Nitroindoline; 2,3-Dihydro-5-nitro-(1H)-indole; 5-nitroindoline; 5-硝基吲哚啉; 5-硝基二氢吲哚

Database IDs

• CAS Number: 32692-19-6
• EC Number: 251-158-4
• MDL Number: MFCD00005709
• PubChem SID: 24847951; 160973544
• PubChem CID: 36219

CALCULATED PROPERTIES

• Acid pKa: 17.14672
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4258945
• LogD (pH = 7.4): 1.4258966
• Log P: 1.4258966
• Molar Refractivity: 45.8819 cm^3
• Polarizability: 16.230757 Å^3
• Polar Surface Area: 55.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94°C; 92-94 °C(lit.); 92-94°C; 93-95°C
• Hydrophobicity(logP): 2.167

Safety Information

• Storage Warning: Irritant
• RTECS: NM1930000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• 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%
• Empirical Formula (Hill Notation): C8H8N2O2

DETAILS

Sigma Aldrich - 130214

Packaging
5, 25 g in glass bottle