2-(3-chloro-4-hydroxyphenyl)acetic acid

• ChemBase ID: 91242
• Molecular Formular: C8H7ClO3
• Molecular Mass: 186.59238
• Monoisotopic Mass: 186.00837176
• SMILES: Clc1c(ccc(c1)CC(=O)O)O
• Canonical SMILES: OC(=O)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C8H7ClO3/c9-6-3-5(4-8(11)12)1-2-7(6)10/h1-3,10H,4H2,(H,11,12)
• InChIKey: IYTUKSIOQKTZEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chloro-4-hydroxyphenyl)acetic acid
• IUPAC Traditional name: (3-chloro-4-hydroxyphenyl)acetic acid
• Synonyms: 4-(Carboxymethyl)-2-chlorophenol; 3-Chloro-4-hydroxyphenylacetic acid 98%; 3-Chloro-4-hydroxyphenylacetic acid; 3-氯-4-羟基苯乙酸

Database IDs

• CAS Number: 33697-81-3
• EC Number: 251-643-0
• MDL Number: MFCD00004349
• PubChem SID: 162077946; 24853445
• PubChem CID: 118534

CALCULATED PROPERTIES

• Acid pKa: 3.4583466
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.12174753
• LogD (pH = 7.4): -1.5845048
• Log P: 1.9114735
• Molar Refractivity: 44.1513 cm^3
• Polarizability: 17.103334 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107-109°C; 108-110 °C(lit.)

Safety Information

• Storage Warning: Irritant
• RTECS: CY1576300
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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: 99%
• Linear Formula: ClC6H3(OH)CH2CO2H

DETAILS

Sigma Aldrich - 224529

Packaging
25, 100 g in glass bottle