2-methyl-1-nitronaphthalene

• ChemBase ID: 87133
• Molecular Formular: C11H9NO2
• Molecular Mass: 187.19466
• Monoisotopic Mass: 187.06332853
• SMILES: [N+](=O)(c1c2c(ccc1C)cccc2)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(C)ccc2c1cccc2
• InChI: InChI=1S/C11H9NO2/c1-8-6-7-9-4-2-3-5-10(9)11(8)12(13)14/h2-7H,1H3
• InChIKey: IZNWACYOILBFEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-nitronaphthalene
• IUPAC Traditional name: naphthalene, 2-methyl-1-nitro-
• Synonyms: 2-Methyl-1-nitronaphthalene; 2-Methyl-1-nitronaphthalene; 2-甲基-1-硝基萘

Database IDs

• CAS Number: 881-03-8
• EC Number: 212-917-5
• MDL Number: MFCD00003914
• Beilstein Number: 1954310
• PubChem SID: 162074249; 24897081
• PubChem CID: 13432

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4161282
• LogD (pH = 7.4): 3.4161282
• Log P: 3.4161282
• Molar Refractivity: 53.8699 cm^3
• Polarizability: 21.473341 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79-82 °C(lit.)
• Boiling Point: 185-186 °C/18 mmHg(lit.)

Safety Information

• Storage Warning: Irritant
• RTECS: QJ9708200
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 98%; 99%
• Linear Formula: CH3C10H6NO2

DETAILS

MP Biomedicals - 05201450

MP Biomedicals Rare Chemical collection

Sigma Aldrich - M61607

Packaging
5, 25 g in glass bottle