2-chloro-4-iodobenzoic acid

• ChemBase ID: 141135
• Molecular Formular: C7H4ClIO2
• Molecular Mass: 282.46293
• Monoisotopic Mass: 281.89445505
• SMILES: c1cc(c(cc1I)Cl)C(=O)O
• Canonical SMILES: Ic1ccc(c(c1)Cl)C(=O)O
• InChI: InChI=1S/C7H4ClIO2/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3H,(H,10,11)
• InChIKey: KVFAMLOGLYILKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-iodobenzoic acid
• IUPAC Traditional name: 2-chloro-4-iodobenzoic acid
• Synonyms: 2-chloro-4-iodobenzoic acid; 2-Chloro-4-iodobenzoic acid; 2-氯-4-碘苯甲酸

Database IDs

• CAS Number: 145343-76-6
• MDL Number: MFCD05863523
• PubChem SID: 162235370
• PubChem CID: 821264

CALCULATED PROPERTIES

• Acid pKa: 3.039717
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7375718
• LogD (pH = 7.4): -0.30586553
• Log P: 3.163818
• Molar Refractivity: 51.4815 cm^3
• Polarizability: 19.990267 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C; 166-170 °C
• Hydrophobicity(logP): 3.253

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-37/38-41-50/53
• Safety Statements: 26-36/37-45-60-61
• GHS Pictograms: GHS05; GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H318-H335-H400
• GHS Precautionary statements: P261-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%; 96%
• Empirical Formula (Hill Notation): C7H4ClIO2

DETAILS

Sigma Aldrich - 694800

Packaging
5 g in glass bottle