2-(2-chlorophenyl)acetic acid

• ChemBase ID: 69700
• Molecular Formular: C8H7ClO2
• Molecular Mass: 170.59298
• Monoisotopic Mass: 170.01345714
• SMILES: C(=O)(Cc1c(cccc1)Cl)O
• Canonical SMILES: OC(=O)Cc1ccccc1Cl
• InChI: InChI=1S/C8H7ClO2/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4H,5H2,(H,10,11)
• InChIKey: IUJAAIZKRJJZGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chlorophenyl)acetic acid
• IUPAC Traditional name: (2-chlorophenyl)acetic acid
• Synonyms: 2-Chlorophenylacetic acid; o-CHLOROPHENYLACETIC ACID; 2-Chlorophenylacetic acid; 2-Chlorophenylacetic acid 98%; 2-氯苯乙酸; 2-氯苯基乙酸

Database IDs

• CAS Number: 2444-36-2
• EC Number: 219-482-0
• MDL Number: MFCD00004317
• Beilstein Number: 1101523
• PubChem SID: 162035425; 24855699; 24851451
• PubChem CID: 17124

CALCULATED PROPERTIES

• Acid pKa: 3.764523
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.47857237
• LogD (pH = 7.4): -1.0632775
• Log P: 2.2150388
• Molar Refractivity: 42.1704 cm^3
• Polarizability: 16.42529 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92-94°C; 92-95 °C; 92-95 °C(lit.); 94-97°C
• Boiling Point: 145°C/5mm

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (T); 95+%; 98%; 99%
• Grade: purum
• Ignition Residue: ≤0.5%
• Linear Formula: ClC6H4CH2CO2H

DETAILS

MP Biomedicals - 05211861

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 190632

Packaging
25 g in glass bottle