(2R)-2-(2,4-dichlorophenoxy)propanoic acid

• ChemBase ID: 157224
• Molecular Formular: C9H8Cl2O3
• Molecular Mass: 235.06402
• Monoisotopic Mass: 233.98504948
• SMILES: C[C@H](C(=O)O)Oc1ccc(cc1Cl)Cl
• Canonical SMILES: OC(=O)[C@H](Oc1ccc(cc1Cl)Cl)C
• InChI: InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13)/t5-/m1/s1
• InChIKey: MZHCENGPTKEIGP-RXMQYKEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-(2,4-dichlorophenoxy)propanoic acid
• IUPAC Traditional name: (2R)-2-(2,4-dichlorophenoxy)propanoic acid
• Synonyms: (R)-(+)-2-(2,4-Dichlorophenoxy)propionic acid; Dichloroprop-P; (R)-(+)-2-(2,4-二氯苯氧基)丙酸; 精 2,4-滴丙酸

Database IDs

• CAS Number: 15165-67-0
• EC Number: 403-980-1
• MDL Number: MFCD00144036
• Beilstein Number: 5265110
• PubChem SID: 162251361; 24862824
• PubChem CID: 119435

CALCULATED PROPERTIES

• Acid pKa: 2.9482977
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5609533
• LogD (pH = 7.4): -0.41000497
• Log P: 3.0704114
• Molar Refractivity: 52.7093 cm^3
• Polarizability: 20.943651 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: UA2458860
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22-38-41-43
• Safety Statements: 24-26-37/39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H317-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C9H8Cl2O3

DETAILS

Sigma Aldrich - 31237

Legal Information
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