2-(4-chloro-2-nitrophenoxy)acetic acid

• ChemBase ID: 306441
• Molecular Formular: C8H6ClNO5
• Molecular Mass: 231.58994
• Monoisotopic Mass: 230.99344998
• SMILES: [N+](=O)(c1cc(ccc1OCC(=O)O)Cl)[O-]
• Canonical SMILES: OC(=O)COc1ccc(cc1[N+](=O)[O-])Cl
• InChI: InChI=1S/C8H6ClNO5/c9-5-1-2-7(15-4-8(11)12)6(3-5)10(13)14/h1-3H,4H2,(H,11,12)
• InChIKey: JYCUJLCLZHPKMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-2-nitrophenoxy)acetic acid
• IUPAC Traditional name: 4-chloro-2-nitrophenoxyacetic acid
• Synonyms: (4-chloro-2-nitrophenoxy)acetic acid

Database IDs

• CAS Number: 21086-49-7
• MDL Number: MFCD03422208

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0284555
• LogD (pH = 7.4): -1.6725742
• Log P: 1.8375868
• Molar Refractivity: 49.7311 cm^3
• Polarizability: 19.221836 Å^3
• Polar Surface Area: 89.67 Å^2