methyl 3-amino-4-nitrobenzoate

• ChemBase ID: 54729
• Molecular Formular: C8H8N2O4
• Molecular Mass: 196.16012
• Monoisotopic Mass: 196.04840675
• SMILES: [N+](=O)(c1c(cc(C(=O)OC)cc1)N)[O-]
• Canonical SMILES: COC(=O)c1ccc(c(c1)N)[N+](=O)[O-]
• InChI: InChI=1S/C8H8N2O4/c1-14-8(11)5-2-3-7(10(12)13)6(9)4-5/h2-4H,9H2,1H3
• InChIKey: ZGVYPBINPLNBDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-4-nitrobenzoate
• IUPAC Traditional name: methyl 3-amino-4-nitrobenzoate
• Synonyms: 5-(Methoxycarbonyl)-2-nitroaniline; 2-Amino-4-(methoxycarbonyl)nitrobenzene; Methyl 3-amino-4-nitrobenzoate 95+%; Methyl 3-amino-4-nitrobenzoate

Database IDs

• CAS Number: 99512-09-1
• MDL Number: MFCD00017008
• PubChem SID: 162059492
• PubChem CID: 15892778

CALCULATED PROPERTIES

• Log P: 1.737781
• Molar Refractivity: 50.1084 cm^3
• Polarizability: 17.875196 Å^3
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.197728
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.737781
• LogD (pH = 7.4): 1.737781

PROPERTIES

Physical Property

• Melting Point: 201 - 203 °C; 201-203°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%