1-chloro-3-methyl-5-nitrobenzene

• ChemBase ID: 293808
• Molecular Formular: C7H6ClNO2
• Molecular Mass: 171.58104
• Monoisotopic Mass: 171.00870612
• SMILES: O=[N+](c1cc(C)cc(Cl)c1)[O-]
• Canonical SMILES: Cc1cc(Cl)cc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C7H6ClNO2/c1-5-2-6(8)4-7(3-5)9(10)11/h2-4H,1H3
• InChIKey: IYHHGLULQDOFGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-methyl-5-nitrobenzene
• IUPAC Traditional name: 1-chloro-3-methyl-5-nitrobenzene
• Synonyms: 1-Chloro-3-methyl-5-nitrobenzene

Database IDs

• CAS Number: 16582-38-0
• MDL Number: MFCD09955417
• PubChem SID: 180679339
• PubChem CID: 297887

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0306962
• LogD (pH = 7.4): 3.0306962
• Log P: 3.0306962
• Molar Refractivity: 42.2245 cm^3
• Polarizability: 15.889862 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%