4-chloro-2-iodobenzoic acid

• ChemBase ID: 7190
• Molecular Formular: C7H4ClIO2
• Molecular Mass: 282.46293
• Monoisotopic Mass: 281.89445505
• SMILES: c1cc(c(cc1Cl)I)C(=O)O
• Canonical SMILES: Clc1ccc(c(c1)I)C(=O)O
• InChI: InChI=1S/C7H4ClIO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)
• InChIKey: LRRDANNSUCQNDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 13421-13-1
• MDL Number: MFCD00060676
• PubChem SID: 160970497; 24879847
• PubChem CID: 139452

CALCULATED PROPERTIES

• Acid pKa: 3.296401
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.97754806
• LogD (pH = 7.4): -0.26304263
• Log P: 3.163818
• Molar Refractivity: 51.4815 cm^3
• Polarizability: 19.981014 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C; 163-165°C; 163-167 °C(lit.)
• Hydrophobicity(logP): 3.118

Safety Information

• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: C6H3Cl(I)COOH

DETAILS

Sigma Aldrich - 560146

Packaging
1, 5 g in glass bottle