methyl 3-chloro-5-nitrobenzoate

• ChemBase ID: 90617
• Molecular Formular: C8H6ClNO4
• Molecular Mass: 215.59054
• Monoisotopic Mass: 214.99853536
• SMILES: Clc1cc(cc(c1)C(=O)OC)[N+](=O)[O-]
• Canonical SMILES: COC(=O)c1cc(Cl)cc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C8H6ClNO4/c1-14-8(11)5-2-6(9)4-7(3-5)10(12)13/h2-4H,1H3
• InChIKey: UYQJTXQJNZMDBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-chloro-5-nitrobenzoate
• IUPAC Traditional name: methyl 3-chloro-5-nitrobenzoate
• Synonyms: Methyl 3-chloro-5-nitrobenzoate 98%

Database IDs

• CAS Number: 36138-28-0
• MDL Number: MFCD01529623
• PubChem SID: 162077407
• PubChem CID: 2991916

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5207517
• LogD (pH = 7.4): 2.5207517
• Log P: 2.5207517
• Molar Refractivity: 50.2128 cm^3
• Polarizability: 18.670135 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant