2-(chloromethyl)-4-methyl-1-nitrobenzene

• ChemBase ID: 149043
• Molecular Formular: C8H8ClNO2
• Molecular Mass: 185.60762
• Monoisotopic Mass: 185.02435618
• SMILES: Cc1ccc(c(c1)CCl)[N+](=O)[O-]
• Canonical SMILES: ClCc1cc(C)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C8H8ClNO2/c1-6-2-3-8(10(11)12)7(4-6)5-9/h2-4H,5H2,1H3
• InChIKey: BWPZDLVOJNBEKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-4-methyl-1-nitrobenzene
• IUPAC Traditional name: 2-(chloromethyl)-4-methyl-1-nitrobenzene
• Synonyms: 5-Methyl-2-nitrobenzyl chloride; 5-甲基-2-硝基苄氯

Database IDs

• CAS Number: 66424-91-7
• EC Number: 266-359-2
• MDL Number: MFCD00007369
• PubChem SID: 162243212; 24851511
• PubChem CID: 2724031

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0138934
• LogD (pH = 7.4): 3.0138934
• Log P: 3.0138934
• Molar Refractivity: 48.2908 cm^3
• Polarizability: 17.662037 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41-43 °C(lit.)
• Flash Point: 113 °C; 235.4 °F

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34-36/37
• Safety Statements: 26-27-28-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 95%
• Linear Formula: CH3C6H3(NO2)CH2Cl

DETAILS

Sigma Aldrich - 191779

Packaging
10 g in glass bottle