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

• ChemBase ID: 144512
• Molecular Formular: C9H10N2O2
• Molecular Mass: 178.1879
• Monoisotopic Mass: 178.07422757
• SMILES: CC1Cc2cc(ccc2N1)[N+](=O)[O-]
• Canonical SMILES: CC1Nc2c(C1)cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C9H10N2O2/c1-6-4-7-5-8(11(12)13)2-3-9(7)10-6/h2-3,5-6,10H,4H2,1H3
• InChIKey: JVOZJSSFSXFDAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-nitro-2,3-dihydro-1H-indole
• IUPAC Traditional name: 2-methyl-5-nitro-2,3-dihydro-1H-indole
• Synonyms: 2-Methyl-5-nitroindoline; 2-methyl-5-nitroindoline; 2-甲基-5-硝基吲哚啉

Database IDs

• CAS Number: 115210-54-3
• MDL Number: MFCD00460685
• PubChem SID: 162238725; 24883714
• PubChem CID: 11378828

CALCULATED PROPERTIES

• Acid pKa: 16.732004
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8424683
• LogD (pH = 7.4): 1.8424716
• Log P: 1.8424717
• Molar Refractivity: 51.3049 cm^3
• Polarizability: 18.061981 Å^3
• Polar Surface Area: 57.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51-54 °C(lit.)
• Hydrophobicity(logP): 2.686

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-36/37/38
• Safety Statements: 26-36/37-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C9H10N2O2

DETAILS

Sigma Aldrich - 649848

Packaging
5 g in glass bottle