2-[4-(2-chloropropanoyl)phenyl]acetic acid

• ChemBase ID: 152225
• Molecular Formular: C11H11ClO3
• Molecular Mass: 226.65624
• Monoisotopic Mass: 226.03967189
• SMILES: CC(C(=O)c1ccc(cc1)CC(=O)O)Cl
• Canonical SMILES: OC(=O)Cc1ccc(cc1)C(=O)C(Cl)C
• InChI: InChI=1S/C11H11ClO3/c1-7(12)11(15)9-4-2-8(3-5-9)6-10(13)14/h2-5,7H,6H2,1H3,(H,13,14)
• InChIKey: SYKQUPRADSJCQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-chloropropanoyl)phenyl]acetic acid
• IUPAC Traditional name: [4-(2-chloropropanoyl)phenyl]acetic acid
• Synonyms: 4-(2-Chloropropionyl)phenylacetic acid; 4-(2-氯丙酰)苯乙酸

Database IDs

• CAS Number: 84098-73-7
• MDL Number: MFCD01862983
• Beilstein Number: 3284980
• PubChem SID: 162246370; 24855866
• PubChem CID: 4661380

CALCULATED PROPERTIES

• Acid pKa: 3.9565482
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.72350836
• LogD (pH = 7.4): -0.9087104
• Log P: 2.2747498
• Molar Refractivity: 57.0155 cm^3
• Polarizability: 21.971678 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141-145 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0%
• Empirical Formula (Hill Notation): C11H11ClO3

DETAILS

Sigma Aldrich - 26224

Other Notes
Photolabile linker used in solid-phase peptide synthesis1
Packaging
1 g in poly tube