4-(chloromethyl)-2-nitrophenol

• ChemBase ID: 233284
• Molecular Formular: C7H6ClNO3
• Molecular Mass: 187.58044
• Monoisotopic Mass: 187.00362074
• SMILES: [N+](=O)(c1c(ccc(c1)CCl)O)[O-]
• Canonical SMILES: ClCc1ccc(c(c1)[N+](=O)[O-])O
• InChI: InChI=1S/C7H6ClNO3/c8-4-5-1-2-7(10)6(3-5)9(11)12/h1-3,10H,4H2
• InChIKey: LCYZFNFGPVNDGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-2-nitrophenol
• IUPAC Traditional name: 4-(chloromethyl)-2-nitrophenol
• Synonyms: 4-(chloromethyl)-2-nitrophenol

Database IDs

• CAS Number: 6694-75-3
• MDL Number: MFCD02856711
• PubChem SID: 164289194
• PubChem CID: 2414106

CALCULATED PROPERTIES

• Acid pKa: 6.3786283
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1435046
• LogD (pH = 7.4): 1.176789
• Log P: 2.1969068
• Molar Refractivity: 45.2305 cm^3
• Polarizability: 16.586462 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70 - 72°C
• Hydrophobicity(logP): 2.416

Product Information

• Purity: 95%