methyl 5-bromo-2-iodobenzoate

• ChemBase ID: 77562
• Molecular Formular: C8H6BrIO2
• Molecular Mass: 340.94051
• Monoisotopic Mass: 339.85958943
• SMILES: O(C(=O)c1c(ccc(c1)Br)I)C
• Canonical SMILES: COC(=O)c1cc(Br)ccc1I
• InChI: InChI=1S/C8H6BrIO2/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4H,1H3
• InChIKey: CJRHLSZJEFJDLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromo-2-iodobenzoate
• IUPAC Traditional name: methyl 5-bromo-2-iodobenzoate
• Synonyms: Methyl 5-bromo-2-iodobenzoate; Methyl 5-bromo-2-iodobenzoate; 5-溴-2-碘苯甲酸甲酯

Database IDs

• CAS Number: 181765-86-6
• MDL Number: MFCD00144771
• PubChem SID: 162042434; 24883892
• PubChem CID: 11078356

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6744199
• LogD (pH = 7.4): 3.6744199
• Log P: 3.6744199
• Molar Refractivity: 59.0686 cm^3
• Polarizability: 23.107893 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45-49 °C(lit.); 45-49°C
• Flash Point: >110 °C; >110°C; >230 °F

Safety Information

• Storage Warning: Toxic/Irritant/Light Sensitive/Keep Cold
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25
• Safety Statements: 45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H319
• GHS Precautionary statements: 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%
• Linear Formula: BrC6H3(I)CO2CH3

DETAILS

Sigma Aldrich - 652601

Packaging
1, 10 g in glass bottle