1-(bromomethyl)-4-methoxy-2-nitrobenzene

• ChemBase ID: 294487
• Molecular Formular: C8H8BrNO3
• Molecular Mass: 246.05802
• Monoisotopic Mass: 244.96875512
• SMILES: O=[N+](c1cc(OC)ccc1CBr)[O-]
• Canonical SMILES: COc1ccc(c(c1)[N+](=O)[O-])CBr
• InChI: InChI=1S/C8H8BrNO3/c1-13-7-3-2-6(5-9)8(4-7)10(11)12/h2-4H,5H2,1H3
• InChIKey: WZFGFNGYZZHELE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-4-methoxy-2-nitrobenzene
• IUPAC Traditional name: 1-(bromomethyl)-4-methoxy-2-nitrobenzene
• Synonyms: 1-(Bromomethyl)-4-methoxy-2-nitrobenzene; 1-Bromomethyl-4-methoxy-2-nitro-benzene

Database IDs

• CAS Number: 57559-52-1
• MDL Number: MFCD05148455
• PubChem SID: 180680018
• PubChem CID: 3747830

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.528296
• LogD (pH = 7.4): 2.528296
• Log P: 2.528296
• Molar Refractivity: 51.6921 cm^3
• Polarizability: 19.456745 Å^3
• Polar Surface Area: 52.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%