methyl 3-amino-4-iodobenzoate

• ChemBase ID: 287330
• Molecular Formular: C8H8INO2
• Molecular Mass: 277.05909
• Monoisotopic Mass: 276.9599765
• SMILES: O=C(OC)c1ccc(I)c(N)c1
• Canonical SMILES: COC(=O)c1ccc(c(c1)N)I
• InChI: InChI=1S/C8H8INO2/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4H,10H2,1H3
• InChIKey: WJEBNIVVLJEIKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-4-iodobenzoate
• IUPAC Traditional name: methyl 3-amino-4-iodobenzoate
• Synonyms: 3-Amino-4-iodobenzoic acid methyl ester; Methyl 3-amino-4-iodobenzoate; Methyl 3-amino-4-iodobenzoate; 3-氨基-4-碘苯甲酸甲酯

Database IDs

• CAS Number: 412947-54-7
• MDL Number: MFCD08064225
• PubChem SID: 180672861
• PubChem CID: 21628210

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0766613
• LogD (pH = 7.4): 2.0767403
• Log P: 2.0767412
• Molar Refractivity: 56.1462 cm^3
• Polarizability: 21.170233 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134-136°C

Safety Information

• Storage Warning: Light Sensitive
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 97%