(2E)-3-(3-nitrophenyl)prop-2-enoyl chloride

• ChemBase ID: 57159
• Molecular Formular: C9H6ClNO3
• Molecular Mass: 211.60184
• Monoisotopic Mass: 211.00362074
• SMILES: c1ccc(cc1/C=C/C(=O)Cl)[N+](=O)[O-]
• Canonical SMILES: ClC(=O)/C=C/c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C9H6ClNO3/c10-9(12)5-4-7-2-1-3-8(6-7)11(13)14/h1-6H/b5-4+
• InChIKey: ORIBWNWUGUWUKV-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3-nitrophenyl)prop-2-enoyl chloride
• IUPAC Traditional name: (2E)-3-(3-nitrophenyl)prop-2-enoyl chloride
• Synonyms: (2E)-3-(3-Nitrophenyl)acryloyl chloride

Database IDs

• MDL Number: MFCD00171563
• PubChem SID: 162061922
• PubChem CID: 11063737

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6094
• LogD (pH = 7.4): 2.6094
• Log P: 2.6094
• Molar Refractivity: 54.2431 cm^3
• Polarizability: 19.552177 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false