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

• ChemBase ID: 41619
• Molecular Formular: C7H5BrClNO2
• Molecular Mass: 250.4771
• Monoisotopic Mass: 248.91921809
• SMILES: c1(cc(c(cc1)Cl)CBr)[N+](=O)[O-]
• Canonical SMILES: BrCc1cc(ccc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C7H5BrClNO2/c8-4-5-3-6(10(11)12)1-2-7(5)9/h1-3H,4H2
• InChIKey: OGWGXOGPGAAWPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 52427-01-7
• MDL Number: MFCD01221044
• PubChem SID: 162046382
• PubChem CID: 2764032

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2900121
• LogD (pH = 7.4): 3.2900121
• Log P: 3.2900121
• Molar Refractivity: 50.0337 cm^3
• Polarizability: 18.893703 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87 °C; 85-87°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 98%