methyl 2-amino-5-chloro-3-iodobenzoate

• ChemBase ID: 77563
• Molecular Formular: C8H7ClINO2
• Molecular Mass: 311.50415
• Monoisotopic Mass: 310.92100415
• SMILES: O(C(=O)c1c(c(cc(c1)Cl)I)N)C
• Canonical SMILES: COC(=O)c1cc(Cl)cc(c1N)I
• InChI: InChI=1S/C8H7ClINO2/c1-13-8(12)5-2-4(9)3-6(10)7(5)11/h2-3H,11H2,1H3
• InChIKey: VTDNWMZYPVQPCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-5-chloro-3-iodobenzoate
• IUPAC Traditional name: methyl 2-amino-5-chloro-3-iodobenzoate
• Synonyms: Methyl 2-amino-5-chloro-3-iodobenzoate; 4-Chloro-2-iodo-6-(methoxycarbonyl)aniline; Methyl 3-iodo-5-chloroanthranilate; Methyl 2-amino-5-chloro-3-iodobenzoate; 2-Amino-5-chloro-3-iodobenzoic acid methyl ester; 2-氨基-5-氯-3-碘苯甲酸甲酯; 2-氨基-5-溴-3-碘苯甲酸甲酯

Database IDs

• CAS Number: 289039-84-5
• EC Number: 000-000-0
• MDL Number: MFCD00673017
• PubChem SID: 162042435; 24883893
• PubChem CID: 7020924

CALCULATED PROPERTIES

• Acid pKa: 16.70601
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3307817
• LogD (pH = 7.4): 3.330786
• Log P: 3.330786
• Molar Refractivity: 60.951 cm^3
• Polarizability: 23.156462 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66-70 °C(lit.); 66-70°C; 67-69°C

Safety Information

• Storage Warning: Light Sensitive; Toxic/Irritant/Light Sensitive/Keep Cold
• European Hazard Symbols: Toxic (T); Irritant (Xi)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25; 36/37/38
• Safety Statements: 26-37; 36/37-45
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P264-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%; 98+%
• Linear Formula: ClC6H2(I)(NH2)CO2CH3

DETAILS

Sigma Aldrich - 652628

Packaging
5, 25 g in glass bottle