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

• ChemBase ID: 25662
• Molecular Formular: C8H6ClNO5
• Molecular Mass: 231.58994
• Monoisotopic Mass: 230.99344998
• SMILES: [N+](=O)(c1cc(c(OCC(=O)O)cc1)Cl)[O-]
• Canonical SMILES: OC(=O)COc1ccc(cc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C8H6ClNO5/c9-6-3-5(10(13)14)1-2-7(6)15-4-8(11)12/h1-3H,4H2,(H,11,12)
• InChIKey: FYZKTYNLLVGHSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 5037-04-7
• MDL Number: MFCD03414519
• PubChem SID: 160988969
• PubChem CID: 276442

CALCULATED PROPERTIES

• Acid pKa: 2.371438
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0517038
• LogD (pH = 7.4): -1.6738344
• Log P: 1.8375868
• Molar Refractivity: 49.7311 cm^3
• Polarizability: 19.242653 Å^3
• Polar Surface Area: 89.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false