2-(2-nitrophenoxy)acetyl chloride

• ChemBase ID: 56669
• Molecular Formular: C8H6ClNO4
• Molecular Mass: 215.59054
• Monoisotopic Mass: 214.99853536
• SMILES: [N+](=O)(c1c(OCC(=O)Cl)cccc1)[O-]
• Canonical SMILES: ClC(=O)COc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C8H6ClNO4/c9-8(11)5-14-7-4-2-1-3-6(7)10(12)13/h1-4H,5H2
• InChIKey: AEWBGACGIKCIJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-nitrophenoxy)acetyl chloride
• IUPAC Traditional name: 2-(2-nitrophenoxy)acetyl chloride
• Synonyms: (2-Nitrophenoxy)acetyl chloride

Database IDs

• CAS Number: 20142-87-4
• MDL Number: MFCD00059822
• PubChem SID: 162061432
• PubChem CID: 11321874

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7668717
• LogD (pH = 7.4): 1.7668717
• Log P: 1.7668717
• Molar Refractivity: 49.789 cm^3
• Polarizability: 18.671335 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false