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

• ChemBase ID: 235020
• Molecular Formular: C8H8BrNO3
• Molecular Mass: 246.05802
• Monoisotopic Mass: 244.96875512
• SMILES: [N+](=O)(c1c(cc(cc1)OC)CBr)[O-]
• Canonical SMILES: BrCc1cc(OC)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C8H8BrNO3/c1-13-7-2-3-8(10(11)12)6(4-7)5-9/h2-4H,5H2,1H3
• InChIKey: BXVAGOCCUQNTFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromomethyl)-4-methoxy-1-nitrobenzene
• IUPAC Traditional name: 2-(bromomethyl)-4-methoxy-1-nitrobenzene
• Synonyms: 2-(bromomethyl)-4-methoxy-1-nitrobenzene

Database IDs

• CAS Number: 67567-46-8
• MDL Number: MFCD08234906
• PubChem SID: 164290930
• PubChem CID: 12423126

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: 19.456114 Å^3
• Polar Surface Area: 52.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Hydrophobicity(logP): 2.806

Product Information

• Purity: 95%; 98%