3-(2,4-dichlorophenyl)propanoic acid

• ChemBase ID: 7856
• Molecular Formular: C9H8Cl2O2
• Molecular Mass: 219.06462
• Monoisotopic Mass: 217.99013486
• SMILES: c1c(cc(c(c1)CCC(=O)O)Cl)Cl
• Canonical SMILES: OC(=O)CCc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C9H8Cl2O2/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1,3,5H,2,4H2,(H,12,13)
• InChIKey: HLNPVFSCAMKIOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dichlorophenyl)propanoic acid
• IUPAC Traditional name: 3-(2,4-dichlorophenyl)propanoic acid
• Synonyms: 2,4-Dichlorohydrocinnamic acid; 3-(2,4-Dichlorophenyl)propionic acid; 3-(2,4-Dichlorophenyl)propionic acid; 3-(2,4-Dichlorophenyl)propanoic acid; 2,4-二氯氢肉桂酸; 3-(2,4-二氯苯基)丙酸; 3-(2,4-二氯苯)丙酸

Database IDs

• CAS Number: 55144-92-8
• MDL Number: MFCD00275605
• PubChem SID: 24883709; 160971163
• PubChem CID: 2740915

CALCULATED PROPERTIES

• Acid pKa: 3.5863943
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3551722
• LogD (pH = 7.4): -0.08408694
• Log P: 3.263652
• Molar Refractivity: 51.5762 cm^3
• Polarizability: 20.18988 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89-93 °C(lit.); 89-93°C; 90 - 92°C; 90-90°C
• Hydrophobicity(logP): 3.329

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Nature polluting (N); Irritant (Xi); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-37/38-41-50/53; 36/37/38
• Safety Statements: 26-36-60-61; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335-H400; H315-H319-H335
• GHS Precautionary statements: P261-P273-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 95%; 97%
• Linear Formula: Cl2C6H3CH2CH2CO2H

DETAILS

Sigma Aldrich - 656186

Packaging
1, 5 g in glass bottle