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

• ChemBase ID: 285472
• Molecular Formular: C7H5BrClNO2
• Molecular Mass: 250.4771
• Monoisotopic Mass: 248.91921809
• SMILES: [N+](=O)(c1c(cc(cc1)Cl)CBr)[O-]
• Canonical SMILES: BrCc1cc(Cl)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C7H5BrClNO2/c8-4-5-3-6(9)1-2-7(5)10(11)12/h1-3H,4H2
• InChIKey: BHAYQRXZTHPSEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 31577-25-0
• MDL Number: MFCD11848697
• PubChem SID: 180671003
• PubChem CID: 12423127

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: 18.891024 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C
• Hydrophobicity(logP): 3.3

Product Information

• Purity: 95%; 95+%