5-(2,5-dichlorophenyl)furan-2-carboxylic acid

• ChemBase ID: 5394
• Molecular Formular: C11H6Cl2O3
• Molecular Mass: 257.06954
• Monoisotopic Mass: 255.96939941
• SMILES: o1c(C(=O)O)ccc1c1c(ccc(c1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)c1ccc(o1)C(=O)O)Cl
• InChI: InChI=1S/C11H6Cl2O3/c12-6-1-2-8(13)7(5-6)9-3-4-10(16-9)11(14)15/h1-5H,(H,14,15)
• InChIKey: ATAZLMGGQQLRBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,5-dichlorophenyl)furan-2-carboxylic acid
• IUPAC Traditional name: 5-(2,5-dichlorophenyl)furan-2-carboxylic acid
• Synonyms: 5-(2,5-DICHLOROPHENYL)-2-FUROIC ACID; 5-(2,5-dichlorophenyl)furan-2-carboxylic acid; 5-(2,5-Dichlorophenyl)-2-furoic acid; 5-(2,5-Dichlorophenyl)furan-2-carboxylic acid; 5-(2,5-二氯苯基)-2-糠酸

Database IDs

• CAS Number: 186830-98-8
• MDL Number: MFCD02213561
• PubChem SID: 99444229; 24881049; 160968823
• PubChem CID: 736259

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.131608
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1251223
• LogD (pH = 7.4): 0.009671801
• Log P: 3.4663913
• Molar Refractivity: 60.3284 cm^3
• Polarizability: 24.28252 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.1
• LOG S: -3.92
• Solubility (Water): 3.12e-02 g/l

PROPERTIES

Physical Property

• Melting Point: 233-237 °C(lit.); 233-237°C

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36; 26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H6Cl2O3

DETAILS

DrugBank - DB07758

Drug information: experimental

Sigma Aldrich - 588911

Packaging
1 g in glass bottle