3-(3,5-dichlorophenyl)propanoic acid

• ChemBase ID: 141233
• Molecular Formular: C9H8Cl2O2
• Molecular Mass: 219.06462
• Monoisotopic Mass: 217.99013486
• SMILES: c1c(cc(cc1Cl)Cl)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C9H8Cl2O2/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h3-5H,1-2H2,(H,12,13)
• InChIKey: GQICJNXGCGRFBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dichlorophenyl)propanoic acid
• IUPAC Traditional name: 3-(3,5-dichlorophenyl)propanoic acid
• Synonyms: 3-(3,5-dichlorophenyl)propanoic acid; 3-(3,5-Dichlorophenyl)propionic acid; 3-(3,5-二氯苯基)丙酸

Database IDs

• CAS Number: 95333-95-2
• MDL Number: MFCD04037332
• PubChem SID: 162235468
• PubChem CID: 819305

CALCULATED PROPERTIES

• Acid pKa: 3.5867014
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3554683
• LogD (pH = 7.4): -0.08398194
• Log P: 3.263652
• Molar Refractivity: 51.5762 cm^3
• Polarizability: 20.18801 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-60 °C
• Hydrophobicity(logP): 3.329

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36; 22-36/37/38
• Safety Statements: 23-26-36/37-60; 26
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302-H319
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C9H8Cl2O2

DETAILS

Sigma Aldrich - 692123

Packaging
5 g in glass bottle