5-chloro-2-hydroxybenzoic acid

• ChemBase ID: 71012
• Molecular Formular: C7H5ClO3
• Molecular Mass: 172.5658
• Monoisotopic Mass: 171.9927217
• SMILES: C(=O)(c1c(ccc(c1)Cl)O)O
• Canonical SMILES: Clc1ccc(c(c1)C(=O)O)O
• InChI: InChI=1S/C7H5ClO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)
• InChIKey: NKBASRXWGAGQDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-hydroxybenzoic acid
• IUPAC Traditional name: 5-chlorosalicylic acid
• Synonyms: 5-Chloro-2-hydroxybenzoic acid; 5-Chlorosalicylic acid; 5-Chlorosalicylic acid; 5-Chloro-2-hydroxybenzoic acid; 5-CHLOROSALICYLIC ACID; 5-氯-2-羟基苯甲酸; 5-氯水杨酸

Database IDs

• CAS Number: 321-14-2
• EC Number: 206-283-9
• MDL Number: MFCD00002457
• Beilstein Number: 2046665
• PubChem SID: 162036718; 24892929
• PubChem CID: 9447

CALCULATED PROPERTIES

• Acid pKa: 2.58902
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.23653032
• LogD (pH = 7.4): -0.9260276
• Log P: 2.5813081
• Molar Refractivity: 40.0999 cm^3
• Polarizability: 15.243138 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 172°C; 171-172 °C(lit.); 172-176 °C; 172-176°C
• Hydrophobicity(logP): 3.033

Safety Information

• Storage Warning: IRRITANT
• RTECS: VO2080000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 2811; UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 22-36/37/38; 22-36/38; R:22
• Safety Statements: 26-36; 26-36/37; S:36/37/39
• TSCA Listed: false; 是
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319; H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Pharmacology Properties

• Gene Information: human ... ALB(213)

Product Information

• Purity: ~98%; ≥98.0% (T); 95%; 95+%; 98%; 99%
• Grade: purum
• Linear Formula: ClC6H3(OH)CO2H

DETAILS

MP Biomedicals - 02150657

Crystalline
Purity: ∼98%

MP Biomedicals - 05208840

MP Biomedicals Rare Chemical collection

Sigma Aldrich - C70908

Packaging
100 g in poly bottle