3,5-dichloro-2-hydroxybenzoic acid

• ChemBase ID: 79416
• Molecular Formular: C7H4Cl2O3
• Molecular Mass: 207.01086
• Monoisotopic Mass: 205.95374935
• SMILES: O=C(c1c(c(cc(c1)Cl)Cl)O)O
• Canonical SMILES: Clc1cc(Cl)c(c(c1)C(=O)O)O
• InChI: InChI=1S/C7H4Cl2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)
• InChIKey: CNJGWCQEGROXEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-2-hydroxybenzoic acid
• IUPAC Traditional name: 3,5-dichloro-2-hydroxybenzoic acid
• Synonyms: 3,5-Dichlorosalicylic acid; 3,5-Dichloro-2-hydroxybenzoic acid 99%; 3,5-Dichloro-2-hydroxybenzoic acid; 3,5-Dichlorosalicylic acid; 3,5-Dichloro-2-hydroxybenzoic acid; 3,5-DICHLOROSALICYLIC ACID; 3,5-二氯邻羟基苯甲酸; 3,5-二氯水杨酸; 3,5-二氯邻羟基苯甲酸

Database IDs

• CAS Number: 320-72-9
• EC Number: 206-281-8
• MDL Number: MFCD00002442
• PubChem SID: 24855401; 162044179
• PubChem CID: 9445

CALCULATED PROPERTIES

• Acid pKa: 2.4150155
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.2333385
• LogD (pH = 7.4): -0.33061227
• Log P: 3.1853528
• Molar Refractivity: 44.9047 cm^3
• Polarizability: 17.2386 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220-222 °C(lit.); 222-225°C; 222-225°C

Safety Information

• Storage Warning: Irritant
• RTECS: VO2450000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%; 99%
• Linear Formula: Cl2C6H2(OH)CO2H

DETAILS

MP Biomedicals - 05214968

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 254681

Packaging
25, 100 g in poly bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 254681.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.