methyl 4-amino-3-iodobenzoate

• ChemBase ID: 147444
• Molecular Formular: C8H8INO2
• Molecular Mass: 277.05909
• Monoisotopic Mass: 276.9599765
• SMILES: COC(=O)c1ccc(c(c1)I)N
• Canonical SMILES: COC(=O)c1ccc(c(c1)I)N
• InChI: InChI=1S/C8H8INO2/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4H,10H2,1H3
• InChIKey: MRLVFVTVXSKAMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 19718-49-1
• MDL Number: MFCD00090423
• PubChem SID: 24873801; 162241632
• PubChem CID: 4104649

CALCULATED PROPERTIES

• Acid pKa: 19.673166
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0766716
• LogD (pH = 7.4): 2.0767405
• Log P: 2.0767412
• Molar Refractivity: 56.1462 cm^3
• Polarizability: 21.169785 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86-91 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95% (GC); 95+%
• Linear Formula: H2NC6H3(I)CO2CH3

DETAILS

Sigma Aldrich - 515183

Packaging
5, 25 g in glass bottle