3-[N-(4-chlorophenyl)carboximidoyl]-2-hydroxybenzoic acid

• ChemBase ID: 157312
• Molecular Formular: C14H10ClNO3
• Molecular Mass: 275.6871
• Monoisotopic Mass: 275.03492087
• SMILES: c1cc(c(c(c1)C(=O)O)O)/C=N/c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)/N=C/c1cccc(c1O)C(=O)O
• InChI: InChI=1S/C14H10ClNO3/c15-10-4-6-11(7-5-10)16-8-9-2-1-3-12(13(9)17)14(18)19/h1-8,17H,(H,18,19)
• InChIKey: RLOUVCAILQGQEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[N-(4-chlorophenyl)carboximidoyl]-2-hydroxybenzoic acid
• IUPAC Traditional name: 3-[N-(4-chlorophenyl)carboximidoyl]-2-hydroxybenzoic acid
• Synonyms: 3-[(4-Chlorophenyl)iminomethyl]salicylic acid; 3-[(4-氯苯基)亚甲胺基]水杨酸

Database IDs

• CAS Number: 259853-21-9
• MDL Number: MFCD06798159
• PubChem SID: 162251449
• PubChem CID: 71312447

CALCULATED PROPERTIES

• Acid pKa: 2.731644
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7274497
• LogD (pH = 7.4): 0.954334
• Log P: 4.233831
• Molar Refractivity: 75.4295 cm^3
• Polarizability: 27.286205 Å^3
• Polar Surface Area: 69.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (T)
• Grade: purum
• Empirical Formula (Hill Notation): C14H10ClNO3

DETAILS

Sigma Aldrich - 04588

General description
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Other Notes
Determination of Fe(III) in rock, direct measurement or as indicator electrode in complexometric titrations1