1-chloro-2,5-dimethyl-4-nitrobenzene

• ChemBase ID: 92768
• Molecular Formular: C8H8ClNO2
• Molecular Mass: 185.60762
• Monoisotopic Mass: 185.02435618
• SMILES: Clc1c(cc(c(c1)C)[N+](=O)[O-])C
• Canonical SMILES: Cc1cc([N+](=O)[O-])c(cc1Cl)C
• InChI: InChI=1S/C8H8ClNO2/c1-5-4-8(10(11)12)6(2)3-7(5)9/h3-4H,1-2H3
• InChIKey: JMEXAQBBMDHIGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2,5-dimethyl-4-nitrobenzene
• IUPAC Traditional name: 1-chloro-2,5-dimethyl-4-nitrobenzene
• Synonyms: 2-Chloro-5-nitro-p-xylene; 1-Chloro-2,5-dimethyl-4-nitrobenzene; 4-Chloro-2,5-dimethylnitrobenzene

Database IDs

• CAS Number: 34633-69-7
• MDL Number: MFCD00087057
• PubChem SID: 162079466
• PubChem CID: 252793

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5441175
• LogD (pH = 7.4): 3.5441175
• Log P: 3.5441175
• Molar Refractivity: 48.2699 cm^3
• Polarizability: 17.643911 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-79°C

Safety Information

• Storage Warning: Harmful/Irritant