4-chloro-2-methoxybenzoic acid

• ChemBase ID: 68849
• Molecular Formular: C8H7ClO3
• Molecular Mass: 186.59238
• Monoisotopic Mass: 186.00837176
• SMILES: C(=O)(c1c(cc(cc1)Cl)OC)O
• Canonical SMILES: COc1cc(Cl)ccc1C(=O)O
• InChI: InChI=1S/C8H7ClO3/c1-12-7-4-5(9)2-3-6(7)8(10)11/h2-4H,1H3,(H,10,11)
• InChIKey: UFEYMXHWIHFRBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-methoxybenzoic acid
• IUPAC Traditional name: 4-chloro-2-methoxybenzoic acid
• Synonyms: 4-Chloro-o-anisic acid; 4-Chloro-2-methoxybenzoic acid; 4-Chloro-2-methoxybenzoic acid; 4-氯邻茴香酸; 4-氯-2-甲氧基苯甲酸

Database IDs

• CAS Number: 57479-70-6
• EC Number: 260-761-1
• MDL Number: MFCD00002532
• PubChem SID: 24848746; 162034579
• PubChem CID: 93682

CALCULATED PROPERTIES

• Acid pKa: 3.721658
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.29932007
• LogD (pH = 7.4): -1.2194155
• Log P: 2.077202
• Molar Refractivity: 44.5822 cm^3
• Polarizability: 17.138716 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145-148°C; 146 - 148°C; 146-148 °C(lit.); 146-148°C°C
• Hydrophobicity(logP): 2.346

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: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 95+%; 97%; 98%; 99%
• Linear Formula: ClC6H3(OCH3)CO2H

DETAILS

Sigma Aldrich - 145793

Packaging
5 g in glass bottle