methyl 4-chloro-2-nitrobenzoate

• ChemBase ID: 85629
• Molecular Formular: C8H6ClNO4
• Molecular Mass: 215.59054
• Monoisotopic Mass: 214.99853536
• SMILES: [N+](=O)(c1cc(ccc1C(=O)OC)Cl)[O-]
• Canonical SMILES: COC(=O)c1ccc(cc1[N+](=O)[O-])Cl
• InChI: InChI=1S/C8H6ClNO4/c1-14-8(11)6-3-2-5(9)4-7(6)10(12)13/h2-4H,1H3
• InChIKey: JWOSXVMUUBWGOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-chloro-2-nitrobenzoate
• IUPAC Traditional name: methyl 4-chloro-2-nitrobenzoate
• Synonyms: Methyl 4-chloro-2-nitrobenzoate; methyl 4-chloro-2-nitrobenzoate; 4-氯-2-硝基苯甲酸甲酯

Database IDs

• CAS Number: 42087-80-9
• EC Number: 255-654-1
• MDL Number: MFCD00007213
• PubChem SID: 24853012; 162072745
• PubChem CID: 39135

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: 49.2086 cm^3
• Polarizability: 18.676619 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43-45 °C(lit.)
• Flash Point: 113 °C; 235.4 °F

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 99%
• Linear Formula: ClC6H3(NO2)CO2CH3

DETAILS

Sigma Aldrich - 217352

Packaging
25, 100 g in glass bottle