2-chloro-5-iodobenzoic acid

• ChemBase ID: 7615
• Molecular Formular: C7H4ClIO2
• Molecular Mass: 282.46293
• Monoisotopic Mass: 281.89445505
• SMILES: c1(ccc(c(c1)C(=O)O)Cl)I
• Canonical SMILES: Ic1ccc(c(c1)C(=O)O)Cl
• InChI: InChI=1S/C7H4ClIO2/c8-6-2-1-4(9)3-5(6)7(10)11/h1-3H,(H,10,11)
• InChIKey: GEBYSTBEDVQOTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-iodobenzoic acid
• IUPAC Traditional name: 2-chloro-5-iodobenzoic acid
• Synonyms: 2-Chloro-5-iodo-benzoic acid; 2-Chloro-5-iodobenzoic acid; 2-Chloro-5-iodobenzoic acid; 2-氯-5-碘苯甲酸

Database IDs

• CAS Number: 19094-56-5
• EC Number: 000-000-0
• MDL Number: MFCD00079731
• Beilstein Number: 2254110
• PubChem SID: 24882438; 160970922
• PubChem CID: 519638

CALCULATED PROPERTIES

• Acid pKa: 2.9321103
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.63978463
• LogD (pH = 7.4): -0.3182988
• Log P: 3.163818
• Molar Refractivity: 51.4815 cm^3
• Polarizability: 19.988827 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156-161°C; 156-161°C; 157 - 159°C; 157-161 °C(lit.); 161-163°C
• Hydrophobicity(logP): 3.22

Safety Information

• Storage Warning: Light Sensitive; Toxic/Corrosive/Light Sensitive/Keep Cold
• European Hazard Symbols: Nature polluting (N); Toxic (T); Irritant (Xi)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-41-50/53; 36/37/38
• Safety Statements: 26-37; 26-39-45-60-61
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H318-H400; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P273-P280-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: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C7H4ClIO2

DETAILS

Sigma Aldrich - 631736

Packaging
5, 25 g in glass bottle