1-(chloromethyl)-2-methyl-3-nitrobenzene

• ChemBase ID: 91165
• Molecular Formular: C8H8ClNO2
• Molecular Mass: 185.60762
• Monoisotopic Mass: 185.02435618
• SMILES: ClCc1c(c(ccc1)[N+](=O)[O-])C
• Canonical SMILES: ClCc1cccc(c1C)[N+](=O)[O-]
• InChI: InChI=1S/C8H8ClNO2/c1-6-7(5-9)3-2-4-8(6)10(11)12/h2-4H,5H2,1H3
• InChIKey: XZNDXQGZPOZITR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chloromethyl)-2-methyl-3-nitrobenzene
• IUPAC Traditional name: 1-(chloromethyl)-2-methyl-3-nitrobenzene
• Synonyms: 1-(chloromethyl)-2-methyl-3-nitrobenzene; 1-(Chloromethyl)-2-methyl-3-nitrobenzene; 2-Methyl-3-nitrobenzyl chloride; 2-Methyl-3-nitrobenzyl chloride; 2-甲基-3-硝基苄氯

Database IDs

• CAS Number: 60468-54-4
• EC Number: 262-249-3
• MDL Number: MFCD00007165
• PubChem SID: 162077869; 24851688
• PubChem CID: 108947

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: 47.2866 cm^3
• Polarizability: 17.66368 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43 - 46°C; 43-46 °C(lit.); 43-46°C
• Flash Point: 113 °C; 113°C; 235.4 °F
• Hydrophobicity(logP): 2.816

Safety Information

• Storage Warning: Corrosive/Lachrymatory
• 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: 26-36/37/39-45
• 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%; 97%
• Linear Formula: CH3C6H3(NO2)CH2Cl

DETAILS

Sigma Aldrich - 195367

Packaging
1, 5 g in glass bottle