3,5-dichloro-4-hydroxybenzoic acid

• ChemBase ID: 106943
• Molecular Formular: C7H4Cl2O3
• Molecular Mass: 207.01086
• Monoisotopic Mass: 205.95374935
• SMILES: OC(=O)c1cc(Cl)c(O)c(Cl)c1
• Canonical SMILES: OC(=O)c1cc(Cl)c(c(c1)Cl)O
• InChI: InChI=1S/C7H4Cl2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)
• InChIKey: AULKDLUOQCUNOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-4-hydroxybenzoic acid
• IUPAC Traditional name: DiClHBz
• Synonyms: 3,5-DICHLORO-4-HYDROXYBENZOIC ACID; 3,5-Dichloro-4-hydroxybenzoic acid; 3,5-二氯-4-羟基苯甲酸

Database IDs

• CAS Number: 3336-41-2
• EC Number: 222-071-9
• MDL Number: MFCD00002550
• Beilstein Number: 2616297
• PubChem SID: 162088793; 24894025
• PubChem CID: 18749

CALCULATED PROPERTIES

• Acid pKa: 4.0392866
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0387099
• LogD (pH = 7.4): -1.277832
• Log P: 2.5353527
• Molar Refractivity: 44.9047 cm^3
• Polarizability: 17.2597 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 264-266 °C(lit.); 265-270°C

Safety Information

• RTECS: DG7502000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 否
• 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: 95+%; 97%
• Linear Formula: Cl2C6H2(OH)CO2H

DETAILS

MP Biomedicals - 05201977

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D64007

Packaging
25, 100 g in poly bottle