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

• ChemBase ID: 158654
• Molecular Formular: C8H8ClNO2
• Molecular Mass: 185.60762
• Monoisotopic Mass: 185.02435618
• SMILES: Cc1ccc(cc1[N+](=O)[O-])CCl
• Canonical SMILES: ClCc1ccc(c(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C8H8ClNO2/c1-6-2-3-7(5-9)4-8(6)10(11)12/h2-4H,5H2,1H3
• InChIKey: DLTKEOYTIZIUKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-1-methyl-2-nitrobenzene
• IUPAC Traditional name: 4-(chloromethyl)-1-methyl-2-nitrobenzene
• Synonyms: 4-Methyl-3-nitrobenzyl chloride

Database IDs

• CAS Number: 84540-59-0
• EC Number: 283-154-3
• MDL Number: MFCD00044646
• PubChem SID: 162252790; 24851539
• PubChem CID: 597730

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: 17.663437 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-50 °C(lit.)
• Boiling Point: 87-88 °C/0.05 mmHg(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: 97%
• Linear Formula: CH3C6H3(NO2)CH2Cl

DETAILS

Sigma Aldrich - 192325

Packaging
25 g in glass bottle