4-(chloromethyl)-3-nitrobenzamide

• ChemBase ID: 251829
• Molecular Formular: C8H7ClN2O3
• Molecular Mass: 214.60578
• Monoisotopic Mass: 214.01451977
• SMILES: [N+](=O)(c1cc(C(=O)N)ccc1CCl)[O-]
• Canonical SMILES: ClCc1ccc(cc1[N+](=O)[O-])C(=O)N
• InChI: InChI=1S/C8H7ClN2O3/c9-4-6-2-1-5(8(10)12)3-7(6)11(13)14/h1-3H,4H2,(H2,10,12)
• InChIKey: DLPVZDNKYMHDCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-3-nitrobenzamide
• IUPAC Traditional name: 4-(chloromethyl)-3-nitrobenzamide
• Synonyms: 4-(chloromethyl)-3-nitrobenzamide

Database IDs

• MDL Number: MFCD07838317
• PubChem SID: 164307739
• PubChem CID: 7131918

CALCULATED PROPERTIES

• Acid pKa: 13.364754
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3511124
• LogD (pH = 7.4): 1.3511128
• Log P: 1.3511124
• Molar Refractivity: 52.328 cm^3
• Polarizability: 18.84743 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 1.24

Product Information

• Purity: 95%