1-fluoro-2-methyl-3-nitrobenzene

• ChemBase ID: 11716
• Molecular Formular: C7H6FNO2
• Molecular Mass: 155.1264432
• Monoisotopic Mass: 155.03825666
• SMILES: c1ccc(c(c1[N+](=O)[O-])C)F
• Canonical SMILES: [O-][N+](=O)c1cccc(c1C)F
• InChI: InChI=1S/C7H6FNO2/c1-5-6(8)3-2-4-7(5)9(10)11/h2-4H,1H3
• InChIKey: GXPIVRKDWZKIKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-2-methyl-3-nitrobenzene
• IUPAC Traditional name: 1-fluoro-2-methyl-3-nitrobenzene
• Synonyms: 2-Fluoro-6-nitrotoluene; 2-Fluoro-6-nitrotoluene; 1-fluoro-2-methyl-3-nitrobenzene; 2-Fluoro-6-nitrotoluene 98%; 2-氟-6-硝基甲苯

Database IDs

• CAS Number: 769-10-8
• EC Number: 212-203-3
• MDL Number: MFCD00007197
• Beilstein Number: 2361978
• PubChem SID: 160975023; 24854883
• PubChem CID: 69854

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5693533
• LogD (pH = 7.4): 2.5693533
• Log P: 2.5693533
• Molar Refractivity: 37.6361 cm^3
• Polarizability: 13.728242 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39300°C; 6 - 7°C; 6.5-7 °C(lit.); 6-8°C
• Boiling Point: 208-210°C; 97 °C/11 mmHg(lit.); 97°C/11mm; 97-98°C/11mm
• Flash Point: 192.2 °F; 88°C(190°F); 89 °C
• Density: 1.27 g/mL at 25 °C(lit.); 1.277
• Refractive Index: 1.5230; 1.5240; 1.5243; n20/D 1.523(lit.)
• Hydrophobicity(logP): 2.447

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36; 9-26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H331-H302-H312-H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 98%
• Linear Formula: CH3C6H3(NO2)F

DETAILS

Sigma Aldrich - 247685

Packaging
10, 50 g in glass bottle