2-(3,4-dichlorophenyl)acetic acid

• ChemBase ID: 9359
• Molecular Formular: C8H6Cl2O2
• Molecular Mass: 205.03804
• Monoisotopic Mass: 203.97448479
• SMILES: c1c(ccc(c1Cl)Cl)CC(=O)O
• Canonical SMILES: OC(=O)Cc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C8H6Cl2O2/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3H,4H2,(H,11,12)
• InChIKey: ZOUPGSMSNQLUNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dichlorophenyl)acetic acid
• IUPAC Traditional name: (3,4-dichlorophenyl)acetic acid
• Synonyms: 3,4-Dichlorophenylacetic acid; 3,4-Dichlorophenylacetic acid; 3,4-Dichlorophenyl acetic acid 98%; 2-(3,4-dichlorophenyl)acetic acid; 3,4-二氯苯乙酸

Database IDs

• CAS Number: 5807-30-7
• EC Number: 227-368-7
• MDL Number: MFCD00004333
• Beilstein Number: 1953781
• PubChem SID: 24856922; 160972666
• PubChem CID: 79874

CALCULATED PROPERTIES

• Acid pKa: 3.312021
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6476424
• LogD (pH = 7.4): -0.6044435
• Log P: 2.8190835
• Molar Refractivity: 46.9752 cm^3
• Polarizability: 18.393057 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87-92°C; 87-92°C; 89 - 91°C; 89-91 °C(lit.); 89-91°C
• Hydrophobicity(logP): 2.72

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 98%
• Linear Formula: Cl2C6H3CH2CO2H

DETAILS

Sigma Aldrich - 280003

Packaging
25 g in poly bottle
5 g in glass bottle