4-amino-3-iodobenzoic acid

• ChemBase ID: 87919
• Molecular Formular: C7H6INO2
• Molecular Mass: 263.03251
• Monoisotopic Mass: 262.94432644
• SMILES: O=C(c1cc(c(cc1)N)I)O
• Canonical SMILES: OC(=O)c1ccc(c(c1)I)N
• InChI: InChI=1S/C7H6INO2/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3H,9H2,(H,10,11)
• InChIKey: FPLDDZRJTOXFCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-iodobenzoic acid
• IUPAC Traditional name: benzoic acid, 4-amino-3-iodo-
• Synonyms: 4-Amino-3-iodobenzoic acid; 4-Amino-3-iodobenzoic acid; 4-氨基-3-碘苯甲酸

Database IDs

• CAS Number: 2122-63-6
• MDL Number: MFCD01660550
• PubChem SID: 162074959
• PubChem CID: 16461

CALCULATED PROPERTIES

• Acid pKa: 4.6172767
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7924133
• LogD (pH = 7.4): -0.98375094
• Log P: 1.7308472
• Molar Refractivity: 51.3771 cm^3
• Polarizability: 19.156727 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%