2-(2-chlorophenoxy)acetic acid

• ChemBase ID: 21584
• Molecular Formular: C8H7ClO3
• Molecular Mass: 186.59238
• Monoisotopic Mass: 186.00837176
• SMILES: C(=O)(COc1c(Cl)cccc1)O
• Canonical SMILES: OC(=O)COc1ccccc1Cl
• InChI: InChI=1S/C8H7ClO3/c9-6-3-1-2-4-7(6)12-5-8(10)11/h1-4H,5H2,(H,10,11)
• InChIKey: OPQYFNRLWBWCST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chlorophenoxy)acetic acid
• IUPAC Traditional name: O-chlorophenoxyacetic acid
• Synonyms: 2-Chlorophenoxyacetic acid; o-CHLOROPHENOXYACETIC ACID; 2-(2-Chlorophenoxy)acetic acid; 2-Chlorophenoxyacetic acid; (2-Chlorophenoxy)acetic acid; 2-氯苯氧基乙酸

Database IDs

• CAS Number: 614-61-9
• EC Number: 210-388-5
• MDL Number: MFCD00004298
• Beilstein Number: 1103151
• PubChem SID: 160984891
• PubChem CID: 11969

CALCULATED PROPERTIES

• Acid pKa: 3.1459298
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.43031326
• LogD (pH = 7.4): -1.5568764
• Log P: 1.8976026
• Molar Refractivity: 43.4106 cm^3
• Polarizability: 17.173698 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147-152°C

Safety Information

• Storage Warning: IRRITANT
• RTECS: AF9900000
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 97%; 98%; 98+%

DETAILS

MP Biomedicals - 02101363

Crystalline
Purity: 97%