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

• ChemBase ID: 116887
• Molecular Formular: C8H8BrNO3
• Molecular Mass: 246.05802
• Monoisotopic Mass: 244.96875512
• SMILES: [N+](=O)(c1c(ccc(c1)CBr)OC)[O-]
• Canonical SMILES: COc1ccc(cc1[N+](=O)[O-])CBr
• InChI: InChI=1S/C8H8BrNO3/c1-13-8-3-2-6(5-9)4-7(8)10(11)12/h2-4H,5H2,1H3
• InChIKey: WRNURTUGHOTMMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(bromomethyl)-1-methoxy-2-nitrobenzene
• IUPAC Traditional name: 4-(bromomethyl)-1-methoxy-2-nitrobenzene
• Synonyms: 4-(bromomethyl)-1-methoxy-2-nitrobenzene; 4-METHOXY-3-NITROBENZYL BROMIDE

Database IDs

• CAS Number: 61010-34-2
• MDL Number: MFCD03840698
• PubChem SID: 162102107
• PubChem CID: 11579648

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: 19.458937 Å^3
• Polar Surface Area: 52.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.764

Product Information

• Purity: 95+%; 98%